Cyclopentyl(phenyl)methanone [C12H14O]

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3 substances in Reaxys

2018-06-01 01h:31m:23s (UTC)

O

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Search as: As drawn ) AND (RX.PXRN=2045903)) OR ((IDE.XRN=3270345) AND (RX.PXRN=3270345)) OR ((IDE.XRN=3305864) AND (RX.PXRN=3305864)))

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Reaxys ID 2045903 View in Reaxys

1/3 CAS Registry Number: 5422-88-8 Chemical Name: phenyl cyclopentyl ketone; cyclopentylphenylmethanone; cyclopentyl(phenyl)methanone; (phenylcyclopentyl)ketone; cyclopentyl phenyl ketone; cyclopentyl-phenylketone; benzoylcyclopentane Linear Structure Formula: C12H14O Molecular Formula: C12H14O Molecular Weight: 174.243 Type of Substance: isocyclic InChI Key: VYDIMQRLNMMJBW-UHFFFAOYSA-N Note:

O

Substance Label (31) Label References 12a

Aretz, Christopher D.; Escobedo, Humberto; Cowen, Bryan J.; European Journal of Organic Chemistry; vol. 2018; nb. 16; (2018); p. 1880 - 1884, View in Reaxys

7

Cadoret, Frederic; Retailleau, Pascal; Six, Yvan; Tetrahedron Letters; vol. 47; nb. 44; (2006); p. 7749 - 7753, View in Reaxys; Roslin, Sara; Odell, Luke R.; Chemical Communications; vol. 53; nb. 51; (2017); p. 6895 - 6898, View in Reaxys

2d

Shipilovskikh, Sergei A.; Rubtsov, Aleksandr E.; Malkov, Andrei V.; Organic Letters; vol. 19; nb. 24; (2017); p.

6760 - 6762, View in Reaxys

3oa

Wu, Hongxiang; Xu, Baiping; Li, Yue; Hong, Fengying; Zhu, Dezhao; Jian, Junsheng; Pu, Xiaoer; Zeng, Zhuo; Journal of Organic Chemistry; vol. 81; nb. 7; (2016); p. 2987 - 2992, View in Reaxys

17

Simmons, Bryan J.; Weires, Nicholas A.; Dander, Jacob E.; Garg, Neil K.; ACS Catalysis; vol. 6; nb. 5; (2016); p.

3176 - 3179, View in Reaxys

3ab

Wu, Hongxiang; Li, Yue; Cui, Ming; Jian, Junsheng; Zeng, Zhuo; Advanced Synthesis and Catalysis; vol. 358; nb.

23; (2016); p. 3876 - 3880, View in Reaxys

3b

Patent; HENAN NORMAL UNIVERSITY; ZHANG, XINYING; WANG, ZHANGXIN; FAN, XUESEN; GUO, SHENGHAI; (8 pag.); CN105152830; (2016); (B) Chinese, View in Reaxys

3n

Liang, Yu-Feng; Wu, Kai; Song, Song; Li, Xinyao; Huang, Xiaoqiang; Jiao, Ning; Organic Letters; vol. 17; nb. 4; (2015); p. 876 - 879, View in Reaxys

4h

Yousuf, Md; Das, Tuluma; Adhikari, Susanta; New Journal of Chemistry; vol. 39; nb. 11; (2015); p. 8763 - 8770, View in Reaxys

3m

Zhang, Xinying; Wang, Zhangxin; Fan, Xuesen; Wang, Jianji; Journal of Organic Chemistry; vol. 80; nb. 21; (2015); p. 10660 - 10667, View in Reaxys

1j

Liang, Yu-Feng; Jiao, Ning; Angewandte Chemie - International Edition; vol. 53; nb. 2; (2014); p. 548 - 552; Angew.

Chem.; vol. 53; nb. 2; (2014); p. 558 - 562,5, View in Reaxys

27

Feng, Qiang; Song, Qiuling; Journal of Organic Chemistry; vol. 79; nb. 4; (2014); p. 1867 - 1871, View in Reaxys

1f

Li, Jing; Derstine, Brenden; Itoh, Takahiro; Balsells, Jaume; Tetrahedron Letters; vol. 55; nb. 20; (2014); p. 3137 3139, View in Reaxys

29

Wu, Jie; Yang, Xiaoqing; He, Zhi; Mao, Xianwen; Hatton, T. Alan; Jamison, Timothy F.; Angewandte Chemie International Edition; vol. 53; nb. 32; (2014); p. 8416 - 8420; Angew. Chem.; vol. 126; nb. 32; (2014); p. 8556 - 8560,5, View in Reaxys

1i

Zheng, Qing-Zhong; Liang, Yu-Feng; Qin, Chong; Jiao, Ning; Chemical Communications; vol. 49; nb. 50; (2013); p.

5654 - 5656, View in Reaxys

59A

Patent; SCHERING CORPORATION; WO2009/143049; (2009); (A1) English, View in Reaxys

9a

Li, Lezhen; Cai, Peijie; Guo, Qingxiang; Xue, Song; Journal of Organic Chemistry; vol. 73; nb. 9; (2008); p. 3516 3522, View in Reaxys

4

Cadoret, Frederic; Six, Yvan; Tetrahedron Letters; vol. 48; nb. 31; (2007); p. 5491 - 5495, View in Reaxys

12f

Nishimura, Yoshio; Amemiya, Ryo; Yamaguchi, Masahiko; Tetrahedron Letters; vol. 47; nb. 11; (2006); p. 1839 1843, View in Reaxys

18

Coumbarides, Gregory S.; Eames, Jason; Suggate, Michael J.; Weerasooriya, Neluka; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 49; nb. 7; (2006); p. 641 - 652, View in Reaxys

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Table 1, entry 19

Morris, David J.; Hayes, Aidan M.; Wills, Martin; Journal of Organic Chemistry; vol. 71; nb. 18; (2006); p. 7035 7044, View in Reaxys

1c

Shailaja; Kaanumalle, Lakshmi S.; Sivasubramanian, Karthikeyan; Natarajan, Arunkumar; Ponchot, Keith J.; Pradhan, Ajit; Ramamurthy; Organic and Biomolecular Chemistry; vol. 4; nb. 8; (2006); p. 1561 - 1571, View in Reaxys

4f

Ito, Masato; Kitahara, Sachiko; Ikariya, Takao; Journal of the American Chemical Society; vol. 127; nb. 17; (2005); p. 6172 - 6173, View in Reaxys

9e-H

Masumoto, Shuji; Suzuki, Masato; Kanai, Motomu; Shibasaki, Masakatsu; Tetrahedron; vol. 60; nb. 46 SPEC. ISS.; (2004); p. 10497 - 10504, View in Reaxys

8i

Azemi, Takushi; Kitamura, Mitsuru; Narasaka, Koichi; Tetrahedron; vol. 60; nb. 6; (2004); p. 1339 - 1344, View in Reaxys

6b

Qin, Jun; Friestad, Gregory K.; Tetrahedron; vol. 59; nb. 34; (2003); p. 6393 - 6402, View in Reaxys

10

Eames, Jason; Coumbarides, Gregory S.; Suggate, Michael J.; Weerasooriya, Neluka; European Journal of Organic Chemistry; nb. 4; (2003); p. 634 - 641, View in Reaxys

tab. 1, entry 19, prod.

Bisai, Alakesh; Chandrasekhar; Singh, Vinod K.; Tetrahedron Letters; vol. 43; nb. 46; (2002); p. 8355 - 8357, View in Reaxys

3

Ho, Bin; Michael Crider; Stables, James P; European Journal of Medicinal Chemistry; vol. 36; nb. 3; (2001); p. 265 286, View in Reaxys

T.1. ketone 9

Kamble, Rajesh M; Singh, Vinod K; Tetrahedron Letters; vol. 42; nb. 42; (2001); p. 7525 - 7526, View in Reaxys

2c

Grela, Karol; Zieliski, Grzegorz Krzysztof; Samojlowicz, Cezary; Wdowik, Tomasz; Grela, Karol; , View in Reaxys

Patent-Specific Data (1) References Patent; HENAN NORMAL UNIVERSITY; ZHANG, XINYING; WANG, ZHANGXIN; FAN, XUESEN; GUO, SHENGHAI; (8 pag.); CN105152830; (2016); (B) Chinese, View in Reaxys Druglikeness (1) 1 of 1

LogP

3.243

H Bond Donors

0

H Bond Acceptors

1

Rotatable Bonds

2

TPSA

17.07

Lipinski Number

4

Veber Number

2

Derivative (6) Comment (Derivative)

References

2,4-Dinitro-phenylhydrazon: F: 143-144grad

Salesskaja; Nezezkaja; Journal of Organic Chemistry USSR (English Translation); vol. 5; (1969); p. 1563; Zhurnal Organicheskoi Khimii; vol. 5; (1969); p. 1605, View in Reaxys

Dinitrophenylhydrazon, F: 144grad

Christol et al.; Bulletin de la Societe Chimique de France; (1961); p. 2317, View in Reaxys

4-nitro-phenylhydrazone (mp: 121-123 degree )

Mariella; Raube; Journal of the American Chemical Society; vol. 74; (1952); p. 521, View in Reaxys

oxime (mp: 106-108 degree )

Hey; Musgrave; Journal of the Chemical Society; (1949); p. 3156,3160, View in Reaxys

semicarbazone (mp: 107,5-109,5 degree )

Hey; Musgrave; Journal of the Chemical Society; (1949); p. 3156,3160, View in Reaxys

2.4-dinitro-phenylhydrazone (mp: 142-143 degree )

Hey; Musgrave; Journal of the Chemical Society; (1949); p. 3156,3160, View in Reaxys

Melting Point (1)

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1 of 1

Melting Point [°C]

140 - 141

Zhang, Xinying; Wang, Zhangxin; Fan, Xuesen; Wang, Jianji; Journal of Organic Chemistry; vol. 80; nb. 21; (2015); p.

10660 - 10667, View in Reaxys Boiling Point (24) Boiling Point [°C]

Pressure (Boiling Point) [Torr]

References

155 - 159

27

Ho, Bin; Michael Crider; Stables, James P; European Journal of Medicinal Chemistry; vol. 36; nb. 3; (2001); p. 265 - 286, View in Reaxys

140

15

Clerici, Francesca; Gelmi, Maria Luisa; Rossi, Luisa Maria; Synthesis; nb. 11; (1987); p. 1025 - 1027, View in Reaxys

89 - 91

0.05

Zhang, Pang; Li, Lian-chu; Synthetic Communications; vol. 16; nb. 8; (1986); p. 957 - 966, View in Reaxys

134 - 138

6

Epsztajn, Jan; Bieniek, Adam; Plotka, Mieczyslaw W.; Journal of Chemical Research, Miniprint; nb. 1; (1986); p. 442 - 474, View in Reaxys

84

0.2

Axiotis et al.; Journal of Organometallic Chemistry; vol. 166; (1979); p. 87,92, 99, View in Reaxys

146 - 147

17

Bobysheva et al.; Journal of Organic Chemistry USSR (English Translation); vol. 8; (1972); p.

2109; Zhurnal Organicheskoi Khimii; vol. 8; (1972); p. 2062, View in Reaxys

88 - 90

0.3

Thompson,H.W. et al.; Journal of Organic Chemistry; vol. 37; nb. 22; (1972); p. 3531 - 3536, View in Reaxys

136 - 140

16

Hey; Musgrave; Journal of the Chemical Society; (1949); p. 3156,3160, View in Reaxys; Padwa; Eastman; Journal of the American Chemical Society; vol. 91; (1969); p. 462, View in Reaxys

129 - 130

7

Salesskaja; Nezezkaja; Journal of Organic Chemistry USSR (English Translation); vol. 5; (1969); p. 1563; Zhurnal Organicheskoi Khimii; vol. 5; (1969); p. 1605, View in Reaxys

136 - 137

4

Crouzet,J. et al.; Bulletin de la Societe Chimique de France; (1967); p. 3722 - 3729, View in Reaxys

78

0.3

Neckers et al.; Journal of Organic Chemistry; vol. 31; (1966); p. 622, View in Reaxys

126 - 133

8-9

Botteron; Wood; Journal of Organic Chemistry; vol. 30; (1965); p. 3871,3874, View in Reaxys

118 - 119

3

Niyazov; Khabaeva; Izvestiya Akademii Nauk Turkmenskoi SSR, Seriya Fiziko-Tekhnicheskikh, Khimicheskikh i Geologicheskikh Nauk; vol. 1; (1962); p. 103; Chem.Abstr.; vol. 58; nb. 469, View in Reaxys

80

0.3

Mandrou,A.-M. et al.; Bulletin de la Societe Chimique de France; (1962); p. 1546 - 1554, View in Reaxys

128

20

Christol et al.; Bulletin de la Societe Chimique de France; (1961); p. 2317, View in Reaxys

145

15

Eistert,B.; Justus Liebigs Annalen der Chemie; vol. 650; (1961); p. 133 - 156, View in Reaxys

143 - 145

14

Eistert,B.; Wurzler,H.; Justus Liebigs Annalen der Chemie; vol. 650; (1961); p. 157 - 170, View in Reaxys

145 - 146

15

Smith et al.; Journal of the American Chemical Society; vol. 76; (1954); p. 4564,4567, View in Reaxys

142 - 144

12

Tilford; Van Campen; Journal of the American Chemical Society; vol. 76; (1954); p. 2431,2435, 2438; Journal of the American Chemical Society; vol. 79; (1957); p. 6575, View in Reaxys

140

12

Mitchovitch; Stojiljkovic; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences; vol. 236; (1953); p. 2080, View in Reaxys

137

9

Mitchovitch; Stojiljkovic; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences; vol. 236; (1953); p. 2080, View in Reaxys

118.6 - 118.8

5

Mariella; Raube; Journal of the American Chemical Society; vol. 74; (1952); p. 521, View in Reaxys

88

0.0008

Braude; Forbes; Journal of the Chemical Society; (1951); p. 1755,1760, View in Reaxys

64

0.1

Hey; Musgrave; Journal of the Chemical Society; (1949); p. 3156,3160, View in Reaxys

Refractive Index (9) Refractive Index Wavelength (ReTemperature (Refractive Index) [nm] fractive Index) [°C]

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Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.

References

4/16

2018-06-01 01:35:06

1.529

589

20

Zhang, Pang; Li, Lian-chu; Synthetic Communications; vol. 16; nb. 8; (1986); p. 957 - 966, View in Reaxys

1.5424

589

20

Axiotis et al.; Journal of Organometallic Chemistry; vol. 166; (1979); p.

87,92, 99, View in Reaxys

1.5484

589

25

Patent; Knowles, Arthur (DuPont); US3686415; (1972); Chem.Abstr.; vol. 78; nb. 3808r, View in Reaxys; Patent; E.J. du Pont de Nemours + Co.; US3764621; (1968); Chem.Abstr.; vol. 80; nb. 14655, View in Reaxys; Patent; Knowles; US3689566; (1968); Chem.Abstr.; vol. 78; nb. 97198, View in Reaxys; Patent; E.I. du Pont de Nemours + Co.; US3683040; (1967); Chem.Abstr.; vol. 77; nb. 114405, View in Reaxys; Patent; E.I. du Pont de Nemours + Co.; US3679805; (1967); Chem.Abstr.; vol. 77; nb.

113892, View in Reaxys; Patent; E.I. du Pont de Nemours and Co.; US3697594; (1968); Chem.Abstr.; vol. 78; nb. 15645, View in Reaxys

1.5451

589

20

Bobysheva et al.; Journal of Organic Chemistry USSR (English Translation); vol. 8; (1972); p. 2109; Zhurnal Organicheskoi Khimii; vol. 8; (1972); p. 2062, View in Reaxys

1.543

589

25

Patent; Geigy; FR1406708; (1965); Chem.Abstr.; vol. 63; nb. 13151b; (1965), View in Reaxys

1.54335

589

20

Mitchovitch; Stojiljkovic; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences; vol. 236; (1953); p. 2080, View in Reaxys

1.5424

589

25

Mariella; Raube; Journal of the American Chemical Society; vol. 74; (1952); p. 521, View in Reaxys

1.5435

589

19

Braude; Forbes; Journal of the Chemical Society; (1951); p. 1755,1760, View in Reaxys

1.5404

589

25

Hey; Musgrave; Journal of the Chemical Society; (1949); p. 3156,3160, View in Reaxys

Density (2) 1 of 2

Density [g·cm-3]

1.0404

Reference Temperature [°C]

20

Measurement Temperature 20 [°C] Mitchovitch; Stojiljkovic; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences; vol. 236; (1953); p. 2080, View in Reaxys 2 of 2

Density [g·cm-3]

1.0403

Reference Temperature [°C]

4

Measurement Temperature 25 [°C] Mariella; Raube; Journal of the American Chemical Society; vol. 74; (1952); p. 521, View in Reaxys Chromatographic Data (1) Chromatographic Location data TLC (Thin layer chromatography)

supporting informa- Roslin, Sara; Odell, Luke R.; Chemical Communications; vol. 53; nb. 51; (2017); p. 6895 tion 6898, View in Reaxys

Crystal Property Description (4) Colour & Other Location Properties colourless

colourless

References

References

supporting informa- Wu, Jie; Yang, Xiaoqing; He, Zhi; Mao, Xianwen; Hatton, T. Alan; Jamison, Timothy F.; Antion gewandte Chemie - International Edition; vol. 53; nb. 32; (2014); p. 8416 - 8420; Angew. Chem.; vol. 126; nb. 32; (2014); p. 8556 - 8560,5, View in Reaxys; Roslin, Sara; Odell, Luke R.; Chemical Communications; vol. 53; nb. 51; (2017); p. 6895 - 6898, View in Reaxys; Shipilovskikh, Sergei A.; Rubtsov, Aleksandr E.; Malkov, Andrei V.; Organic Letters; vol. 19; nb. 24; (2017); p.

6760 - 6762, View in Reaxys Feng, Qiang; Song, Qiuling; Journal of Organic Chemistry; vol. 79; nb. 4; (2014); p. 1867 1871, View in Reaxys; Yousuf, Md; Das, Tuluma; Adhikari, Susanta; New Journal of Chemis-

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Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.

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try; vol. 39; nb. 11; (2015); p. 8763 - 8770, View in Reaxys; Wu, Hongxiang; Xu, Baiping; Li, Yue; Hong, Fengying; Zhu, Dezhao; Jian, Junsheng; Pu, Xiaoer; Zeng, Zhuo; Journal of Organic Chemistry; vol. 81; nb. 7; (2016); p. 2987 - 2992, View in Reaxys white

supporting informa- Wu, Hongxiang; Li, Yue; Cui, Ming; Jian, Junsheng; Zeng, Zhuo; Advanced Synthesis and tion Catalysis; vol. 358; nb. 23; (2016); p. 3876 - 3880, View in Reaxys

yellow

Zhang, Xinying; Wang, Zhangxin; Fan, Xuesen; Wang, Jianji; Journal of Organic Chemistry; vol. 80; nb. 21; (2015); p. 10660 - 10667, View in Reaxys

Further Information (1) Description (FurReferences ther Information) Further information CHAFETZ; Journal of pharmaceutical sciences; vol. 53; (1964); p. 1192 - 1196, View in Reaxys NMR Spectroscopy (23) 1 of 23

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

1H

Solvents (NMR Spectroscopy)

chloroform-d1

Frequency (NMR Spectro- 400 scopy) [MHz] Location

supporting information

Feng, Qiang; Song, Qiuling; Journal of Organic Chemistry; vol. 79; nb. 4; (2014); p. 1867 - 1871, View in Reaxys; Grela, Karol; Zieliski, Grzegorz Krzysztof; Samojlowicz, Cezary; Wdowik, Tomasz; Grela, Karol; , View in Reaxys; Zhang, Xinying; Wang, Zhangxin; Fan, Xuesen; Wang, Jianji; Journal of Organic Chemistry; vol. 80; nb. 21; (2015); p. 10660 - 10667, View in Reaxys; Shipilovskikh, Sergei A.; Rubtsov, Aleksandr E.; Malkov, Andrei V.; Organic Letters; vol. 19; nb. 24; (2017); p. 6760 - 6762, View in Reaxys 2 of 23

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

chloroform-d1

Frequency (NMR Spectro- 100 scopy) [MHz] Location

supporting information

Feng, Qiang; Song, Qiuling; Journal of Organic Chemistry; vol. 79; nb. 4; (2014); p. 1867 - 1871, View in Reaxys; Grela, Karol; Zieliski, Grzegorz Krzysztof; Samojlowicz, Cezary; Wdowik, Tomasz; Grela, Karol; , View in Reaxys; Zhang, Xinying; Wang, Zhangxin; Fan, Xuesen; Wang, Jianji; Journal of Organic Chemistry; vol. 80; nb. 21; (2015); p. 10660 - 10667, View in Reaxys; Shipilovskikh, Sergei A.; Rubtsov, Aleksandr E.; Malkov, Andrei V.; Organic Letters; vol. 19; nb. 24; (2017); p. 6760 - 6762, View in Reaxys 3 of 23

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

1H

Solvents (NMR Spectroscopy)

chloroform-d1

Temperature (NMR Spectroscopy) [°C]

24.84

Frequency (NMR Spectro- 400 scopy) [MHz] Location

supporting information

Roslin, Sara; Odell, Luke R.; Chemical Communications; vol. 53; nb. 51; (2017); p. 6895 - 6898, View in Reaxys 4 of 23

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

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Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

chloroform-d1

Temperature (NMR Spectroscopy) [°C]

24.84

Frequency (NMR Spectro- 101 scopy) [MHz] Location

supporting information

Roslin, Sara; Odell, Luke R.; Chemical Communications; vol. 53; nb. 51; (2017); p. 6895 - 6898, View in Reaxys 5 of 23

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

1H

Solvents (NMR Spectroscopy)

chloroform-d1

Frequency (NMR Spectro- 500 scopy) [MHz] Location

supporting information

Yousuf, Md; Das, Tuluma; Adhikari, Susanta; New Journal of Chemistry; vol. 39; nb. 11; (2015); p. 8763 - 8770, View in Reaxys; Wu, Hongxiang; Xu, Baiping; Li, Yue; Hong, Fengying; Zhu, Dezhao; Jian, Junsheng; Pu, Xiaoer; Zeng, Zhuo; Journal of Organic Chemistry; vol. 81; nb. 7; (2016); p. 2987 - 2992, View in Reaxys; Wu, Hongxiang; Li, Yue; Cui, Ming; Jian, Junsheng; Zeng, Zhuo; Advanced Synthesis and Catalysis; vol. 358; nb. 23; (2016); p. 3876 - 3880, View in Reaxys 6 of 23

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

1H

Solvents (NMR Spectroscopy)

chloroform-d1

Frequency (NMR Spectro- 400 scopy) [MHz] Location

Paragraph 0029

Patent; HENAN NORMAL UNIVERSITY; ZHANG, XINYING; WANG, ZHANGXIN; FAN, XUESEN; GUO, SHENGHAI; (8 pag.); CN105152830; (2016); (B) Chinese, View in Reaxys 7 of 23

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

chloroform-d1

Frequency (NMR Spectro- 100 scopy) [MHz] Location

Paragraph 0029

Patent; HENAN NORMAL UNIVERSITY; ZHANG, XINYING; WANG, ZHANGXIN; FAN, XUESEN; GUO, SHENGHAI; (8 pag.); CN105152830; (2016); (B) Chinese, View in Reaxys 8 of 23

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

chloroform-d1

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Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.

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Temperature (NMR Spectroscopy) [°C]

27.14

Frequency (NMR Spectro- 125 scopy) [MHz] Location

supporting information

Yousuf, Md; Das, Tuluma; Adhikari, Susanta; New Journal of Chemistry; vol. 39; nb. 11; (2015); p. 8763 - 8770, View in Reaxys 9 of 23

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

1H

Solvents (NMR Spectroscopy)

chloroform-d1

Frequency (NMR Spectro- 500 scopy) [MHz] Location

supporting information

Li, Mingzong; Wang, Cong; Ge, Haibo; Organic Letters; vol. 13; nb. 8; (2011); p. 2062 - 2064, View in Reaxys; Wu, Jie; Yang, Xiaoqing; He, Zhi; Mao, Xianwen; Hatton, T. Alan; Jamison, Timothy F.; Angewandte Chemie - International Edition; vol. 53; nb. 32; (2014); p. 8416 - 8420; Angew. Chem.; vol. 126; nb. 32; (2014); p. 8556 - 8560,5, View in Reaxys 10 of 23

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

chloroform-d1

Frequency (NMR Spectro- 125 scopy) [MHz] Location

supporting information

Li, Mingzong; Wang, Cong; Ge, Haibo; Organic Letters; vol. 13; nb. 8; (2011); p. 2062 - 2064, View in Reaxys; Wu, Jie; Yang, Xiaoqing; He, Zhi; Mao, Xianwen; Hatton, T. Alan; Jamison, Timothy F.; Angewandte Chemie - International Edition; vol. 53; nb. 32; (2014); p. 8416 - 8420; Angew. Chem.; vol. 126; nb. 32; (2014); p. 8556 - 8560,5, View in Reaxys 11 of 23

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

CDCl3

Frequency (NMR Spectro- 75 scopy) [MHz] Li, Lezhen; Cai, Peijie; Guo, Qingxiang; Xue, Song; Journal of Organic Chemistry; vol. 73; nb. 9; (2008); p. 3516 - 3522, View in Reaxys 12 of 23

Description (NMR Spectroscopy)

Spectrum

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

CDCl3

Frequency (NMR Spectro- 75 scopy) [MHz] Li, Lezhen; Cai, Peijie; Guo, Qingxiang; Xue, Song; Journal of Organic Chemistry; vol. 73; nb. 9; (2008); p. 3516 - 3522, View in Reaxys 13 of 23

Description (NMR Spectroscopy)

Spectrum

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Nucleus (NMR Spectroscopy)

1H

Solvents (NMR Spectroscopy)

CDCl3

Frequency (NMR Spectro- 300 scopy) [MHz] Li, Lezhen; Cai, Peijie; Guo, Qingxiang; Xue, Song; Journal of Organic Chemistry; vol. 73; nb. 9; (2008); p. 3516 - 3522, View in Reaxys 14 of 23

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

1H

Solvents (NMR Spectroscopy)

CDCl3

Frequency (NMR Spectro- 300 scopy) [MHz] Ito, Masato; Kitahara, Sachiko; Ikariya, Takao; Journal of the American Chemical Society; vol. 127; nb. 17; (2005); p. 6172 - 6173, View in Reaxys; Li, Lezhen; Cai, Peijie; Guo, Qingxiang; Xue, Song; Journal of Organic Chemistry; vol. 73; nb. 9; (2008); p. 3516 - 3522, View in Reaxys 15 of 23

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

1H

Crouzet,J. et al.; Bulletin de la Societe Chimique de France; (1967); p. 3722 - 3729, View in Reaxys; Thompson,H.W. et al.; Journal of Organic Chemistry; vol. 37; nb. 22; (1972); p. 3531 - 3536, View in Reaxys; Cadoret, Frederic; Six, Yvan; Tetrahedron Letters; vol. 48; nb. 31; (2007); p. 5491 - 5495, View in Reaxys 16 of 23

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

1H

Solvents (NMR Spectroscopy)

CDCl3

Clerici, Francesca; Gelmi, Maria Luisa; Rossi, Luisa Maria; Synthesis; nb. 11; (1987); p. 1025 - 1027, View in Reaxys; Epsztajn, Jan; Bieniek, Adam; Plotka, Mieczyslaw W.; Journal of Chemical Research, Miniprint; nb. 1; (1986); p. 442 - 474, View in Reaxys; Ho, Bin; Michael Crider; Stables, James P; European Journal of Medicinal Chemistry; vol. 36; nb. 3; (2001); p. 265 - 286, View in Reaxys; Cadoret, Frederic; Retailleau, Pascal; Six, Yvan; Tetrahedron Letters; vol. 47; nb. 44; (2006); p. 7749 - 7753, View in Reaxys 17 of 23

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

CDCl3

Ho, Bin; Michael Crider; Stables, James P; European Journal of Medicinal Chemistry; vol. 36; nb. 3; (2001); p. 265 - 286, View in Reaxys; Cadoret, Frederic; Retailleau, Pascal; Six, Yvan; Tetrahedron Letters; vol. 47; nb. 44; (2006); p. 7749 7753, View in Reaxys 18 of 23

Nucleus (NMR Spectroscopy)

1H

Coupling Nuclei

1H

Solvents (NMR Spectroscopy)

CDCl3

Cadoret, Frederic; Retailleau, Pascal; Six, Yvan; Tetrahedron Letters; vol. 47; nb. 44; (2006); p. 7749 - 7753, View in Reaxys 19 of 23

Description (NMR Spectroscopy)

Chemical shifts

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Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.

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Nucleus (NMR Spectroscopy)

1H

Solvents (NMR Spectroscopy)

CDCl3

Frequency (NMR Spectro- 500 scopy) [MHz] Azemi, Takushi; Kitamura, Mitsuru; Narasaka, Koichi; Tetrahedron; vol. 60; nb. 6; (2004); p. 1339 - 1344, View in Reaxys 20 of 23

Nucleus (NMR Spectroscopy)

1H

Coupling Nuclei

1H

Solvents (NMR Spectroscopy)

CDCl3

Frequency (NMR Spectro- 500 scopy) [MHz] Azemi, Takushi; Kitamura, Mitsuru; Narasaka, Koichi; Tetrahedron; vol. 60; nb. 6; (2004); p. 1339 - 1344, View in Reaxys 21 of 23

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

17O

Solvents (NMR Spectroscopy)

acetonitrile

Temperature (NMR Spectroscopy) [°C]

75

Boykin, D. W.; Balakrishnan, P.; Baumstark, A. L.; Magnetic Resonance in Chemistry; vol. 25; (1987); p. 248 - 250, View in Reaxys 22 of 23

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

1H

Solvents (NMR Spectroscopy)

CCl4

Hori, Mikio; Kataoka, Tadashi; Shimizu, Hiroshi; Imai, Eiji; Iwamura, Tatsunori; Maeda, Kaori; Chemical and Pharmaceutical Bulletin; vol. 34; nb. 9; (1986); p. 3599 - 3605, View in Reaxys 23 of 23

Description (NMR Spectroscopy)

NMR

Axiotis et al.; Journal of Organometallic Chemistry; vol. 166; (1979); p. 87,92, 99, View in Reaxys; Maurer; Bargon; Journal of the American Chemical Society; vol. 101; (1979); p. 6865,6867, View in Reaxys IR Spectroscopy (8) 1 of 8

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

neat liquid

Location

supporting information

Wu, Jie; Yang, Xiaoqing; He, Zhi; Mao, Xianwen; Hatton, T. Alan; Jamison, Timothy F.; Angewandte Chemie - International Edition; vol. 53; nb. 32; (2014); p. 8416 - 8420; Angew. Chem.; vol. 126; nb. 32; (2014); p. 8556 - 8560,5, View in Reaxys 2 of 8

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

film

Li, Lezhen; Cai, Peijie; Guo, Qingxiang; Xue, Song; Journal of Organic Chemistry; vol. 73; nb. 9; (2008); p. 3516 - 3522, View in Reaxys 3 of 8

Description (IR Spectroscopy)

Bands

Copyright © 2018 Reed Elsevier Properties SA. All rights reserved. Authorized use only.

Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.

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Solvent (IR Spectroscopy)

neat (no solvent)

Ho, Bin; Michael Crider; Stables, James P; European Journal of Medicinal Chemistry; vol. 36; nb. 3; (2001); p. 265 - 286, View in Reaxys 4 of 8

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

nujol

Comment (IR Spectroscopy)

1720 cm**(-1)

Clerici, Francesca; Gelmi, Maria Luisa; Rossi, Luisa Maria; Synthesis; nb. 11; (1987); p. 1025 - 1027, View in Reaxys 5 of 8

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

CCl4

Comment (IR Spectroscopy)

1675 cm**(-1)

Hori, Mikio; Kataoka, Tadashi; Shimizu, Hiroshi; Imai, Eiji; Iwamura, Tatsunori; Maeda, Kaori; Chemical and Pharmaceutical Bulletin; vol. 34; nb. 9; (1986); p. 3599 - 3605, View in Reaxys 6 of 8

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

neat (no solvent)

Comment (IR Spectroscopy)

1690 cm**(-1)

Epsztajn, Jan; Bieniek, Adam; Plotka, Mieczyslaw W.; Journal of Chemical Research, Miniprint; nb. 1; (1986); p. 442 - 474, View in Reaxys 7 of 8

Description (IR Spectroscopy)

IR

Axiotis et al.; Journal of Organometallic Chemistry; vol. 166; (1979); p. 87,92, 99, View in Reaxys; Bobysheva et al.; Journal of Organic Chemistry USSR (English Translation); vol. 8; (1972); p. 2109; Zhurnal Organicheskoi Khimii; vol. 8; (1972); p.

2062, View in Reaxys 8 of 8

Description (IR Spectroscopy)

Bands

Crouzet,J. et al.; Bulletin de la Societe Chimique de France; (1967); p. 3722 - 3729, View in Reaxys; Thompson,H.W. et al.; Journal of Organic Chemistry; vol. 37; nb. 22; (1972); p. 3531 - 3536, View in Reaxys Mass Spectrometry (5) Description (Mass Location Spectrometry)

References

electron impact (EI); spectrum

supporting informa- Roslin, Sara; Odell, Luke R.; Chemical Communications; vol. 53; nb. 51; (2017); p. 6895 tion 6898, View in Reaxys

spectrum

Paragraph 0029

spectrum

Patent; HENAN NORMAL UNIVERSITY; ZHANG, XINYING; WANG, ZHANGXIN; FAN, XUESEN; GUO, SHENGHAI; (8 pag.); CN105152830; (2016); (B) Chinese, View in Reaxys Zhang, Xinying; Wang, Zhangxin; Fan, Xuesen; Wang, Jianji; Journal of Organic Chemistry; vol. 80; nb. 21; (2015); p. 10660 - 10667, View in Reaxys

high resolution mass spectrometry (HRMS); spectrum

supporting informa- Wu, Jie; Yang, Xiaoqing; He, Zhi; Mao, Xianwen; Hatton, T. Alan; Jamison, Timothy F.; Antion gewandte Chemie - International Edition; vol. 53; nb. 32; (2014); p. 8416 - 8420; Angew. Chem.; vol. 126; nb. 32; (2014); p. 8556 - 8560,5, View in Reaxys Axiotis et al.; Journal of Organometallic Chemistry; vol. 166; (1979); p. 87,92, 99, View in Reaxys

UV/VIS Spectroscopy (7) 1 of 7

Description (UV/VIS Spectroscopy)

UV/VIS

Lewis,F.D.; Johnson,R.W.; Johnson,R.E.; Journal of the American Chemical Society; vol. 96; (1974); p. 6090, View in Reaxys 2 of 7

Description (UV/VIS Spectroscopy)

Spectrum

Copyright © 2018 Reed Elsevier Properties SA. All rights reserved. Authorized use only.

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CHAFETZ; Journal of pharmaceutical sciences; vol. 53; (1964); p. 1192 - 1196, View in Reaxys 3 of 7

Description (UV/VIS Spectroscopy)

Absorption maxima

Christol et al.; Bulletin de la Societe Chimique de France; (1961); p. 2317, View in Reaxys 4 of 7

Description (UV/VIS Spectroscopy)

Absorption maxima

Solvent (UV/VIS Spectroscopy)

ethanol

Absorption Maxima (UV/ VIS) [nm]

241; 279

Mousseron et al.; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences; vol. 248; (1959); p. 1904, View in Reaxys 5 of 7

Description (UV/VIS Spectroscopy)

Absorption maxima

Solvent (UV/VIS Spectroscopy)

2,2,4-trimethyl-pentane

Absorption Maxima (UV/ VIS) [nm]

238; 278; 286

Mariella; Raube; Journal of the American Chemical Society; vol. 74; (1952); p. 521, View in Reaxys 6 of 7

Description (UV/VIS Spectroscopy)

Absorption maxima

Solvent (UV/VIS Spectroscopy)

ethanol

Absorption Maxima (UV/ VIS) [nm]

243; 278

Mariella; Raube; Journal of the American Chemical Society; vol. 74; (1952); p. 521, View in Reaxys 7 of 7

Description (UV/VIS Spectroscopy)

Absorption maxima

Solvent (UV/VIS Spectroscopy)

hexane

Absorption Maxima (UV/ VIS) [nm]

238; 268; 280; 330

Braude; Forbes; Journal of the Chemical Society; (1951); p. 1755,1760, View in Reaxys Phosphorescence Spectroscopy (1) Description (Phos- References phorescence Spectroscopy) Phosphorescence

Lewis,F.D.; Johnson,R.W.; Johnson,R.E.; Journal of the American Chemical Society; vol. 96; (1974); p. 6090, View in Reaxys

Medchem (2) 1 of 2

Target Name

Prostaglandin-H2 D-isomerase [human]

Target Synonyms

beta-trace protein; cerebrin-28; glutathione-independent pgd synthase; lipocalin-type prostaglandin-d synthase; pds; pgd2 synthase; pgds; pgds2; prostaglandin-d2 synthase; prostaglandin-h2 disomerase; ptgds

Target Uniprot ID

p41222

Target PDB ID

2wwp; 3o19; 3o22; 3o2y; 4imn; 4imo; 4orr; 4ors; 4oru; 4orw; 4orx; 4ory; 4os0; 4os3; 4os8; 5wy9

Target, Subunit, Species

Prostaglandin-H2 D-isomerase [human]

Target Mutant/Chimera Details

Prostaglandin-H2 D-isomerase [human]:Wild

Target Species (Bioactivity)

human

Copyright © 2018 Reed Elsevier Properties SA. All rights reserved. Authorized use only.

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2 of 2

Substance Action on Target

Inhibitor

Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Percent inhibition of human hematopoietic Prostaglandin D2 synthase using 2 mM GSH upon incubation in 0.1 M Tris HCl, pH 8 with 50 uM compound

Biological Species/NCBI ID

human

Substance RN

2045903View in Reaxys

Substance Dose

50 µm

Measurement Parameter

% Inhibition

Unit

%

Qualitative value

=

Quantitative value

77.7

Deviation

1.8

Concomitants: Compound name

GSH

Concomitants: Compound role

COM

Target Name

Prostaglandin-H2 D-isomerase [human]

Target Synonyms

beta-trace protein; cerebrin-28; glutathione-independent pgd synthase; lipocalin-type prostaglandin-d synthase; pds; pgd2 synthase; pgds; pgds2; prostaglandin-d2 synthase; prostaglandin-h2 disomerase; ptgds

Target Uniprot ID

p41222

Target PDB ID

2wwp; 3o19; 3o22; 3o2y; 4imn; 4imo; 4orr; 4ors; 4oru; 4orw; 4orx; 4ory; 4os0; 4os3; 4os8; 5wy9

Target, Subunit, Species

Prostaglandin-H2 D-isomerase [human]

Target Mutant/Chimera Details

Prostaglandin-H2 D-isomerase [human]:Wild

Target Species (Bioactivity)

human

Substance Action on Target

Inhibitor

Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Inhibitory concentration against human hematopoietic Prostaglandin D2 synthase using 2 mM GSH upon incubation in 0.1 M Tris HCl, pH 8.0 for 10 min at 25 degree C with compound dissolved in 5% DMSO

Biological Species/NCBI ID

human

Substance RN

2045903View in Reaxys

Measurement Parameter

IC50

Unit

µM

Measurement Object

IC50

Quantitative value

16

Measurement pX

4.8

Concomitants: Compound name

GSH

Concomitants: Compound role

COM

Copyright © 2018 Reed Elsevier Properties SA. All rights reserved. Authorized use only.

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13/16

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Reaxys ID 3270345 View in Reaxys

2/3 CAS Registry Number: 108516-23-0 Chemical Name: [α-2H]cyclopentyl phenyl ketone; (1-deuterio-cyclopentyl)-phenyl ketone; (1-Deuterio-cyclopentyl)-phenyl-keton Linear Structure Formula: C12H13 (2)HO Molecular Formula: C12H14O Molecular Weight: 175.235 Type of Substance: isocyclic InChI Key: VYDIMQRLNMMJBW-WORMITQPSA-N Note:

O

2H

Substance Label (4) Label References <D1>-18

Coumbarides, Gregory S.; Eames, Jason; Suggate, Michael J.; Weerasooriya, Neluka; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 49; nb. 7; (2006); p. 641 - 652, View in Reaxys

9e-D

Masumoto, Shuji; Suzuki, Masato; Kanai, Motomu; Shibasaki, Masakatsu; Tetrahedron; vol. 60; nb. 46 SPEC. ISS.; (2004); p. 10497 - 10504, View in Reaxys

10-d&1%

Eames, Jason; Coumbarides, Gregory S.; Suggate, Michael J.; Weerasooriya, Neluka; European Journal of Organic Chemistry; nb. 4; (2003); p. 634 - 641, View in Reaxys

6e-D

Masumoto, Shuji; Suzuki, Masato; Kanai, Motomu; Shibasaki, Masakatsu; Tetrahedron Letters; vol. 43; nb. 48; (2002); p. 8647 - 8651, View in Reaxys

Druglikeness (1) 1 of 1

LogP

3.243

H Bond Donors

0

H Bond Acceptors

1

Rotatable Bonds

2

TPSA

17.07

Lipinski Number

4

Veber Number

2

Boiling Point (1) Boiling Point [°C] 96 - 98

Pressure (Boiling Point) [Torr]

References

0.5

Emmons; Hawthorne; Journal of the American Chemical Society; vol. 78; (1956); p. 5593,5594, View in Reaxys

Refractive Index (1) Refractive Index Wavelength (ReTemperature (Refractive Index) [nm] fractive Index) [°C] 1.5455

589

20

References Emmons; Hawthorne; Journal of the American Chemical Society; vol. 78; (1956); p. 5593,5594, View in Reaxys

NMR Spectroscopy (8) 1 of 8

Nucleus (NMR Spectroscopy)

13C

Coupling Nuclei

2D

Solvents (NMR Spectroscopy)

CDCl3

Frequency (NMR Spectro- 62.5 scopy) [MHz] Eames, Jason; Coumbarides, Gregory S.; Suggate, Michael J.; Weerasooriya, Neluka; European Journal of Organic Chemistry; nb. 4; (2003); p. 634 - 641, View in Reaxys 2 of 8

Nucleus (NMR Spectroscopy)

1H

Coupling Nuclei

1H

Solvents (NMR Spectroscopy)

CDCl3

Copyright © 2018 Reed Elsevier Properties SA. All rights reserved. Authorized use only.

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Frequency (NMR Spectro- 250 scopy) [MHz] Eames, Jason; Coumbarides, Gregory S.; Suggate, Michael J.; Weerasooriya, Neluka; European Journal of Organic Chemistry; nb. 4; (2003); p. 634 - 641, View in Reaxys 3 of 8

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

1H

Solvents (NMR Spectroscopy)

CDCl3

Frequency (NMR Spectro- 250 scopy) [MHz] Eames, Jason; Coumbarides, Gregory S.; Suggate, Michael J.; Weerasooriya, Neluka; European Journal of Organic Chemistry; nb. 4; (2003); p. 634 - 641, View in Reaxys 4 of 8

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

CDCl3

Frequency (NMR Spectro- 62.5 scopy) [MHz] Eames, Jason; Coumbarides, Gregory S.; Suggate, Michael J.; Weerasooriya, Neluka; European Journal of Organic Chemistry; nb. 4; (2003); p. 634 - 641, View in Reaxys 5 of 8

Nucleus (NMR Spectroscopy)

13C

Coupling Nuclei

2H

Solvents (NMR Spectroscopy)

CDCl3

Frequency (NMR Spectro- 62.5 scopy) [MHz] Eames, Jason; Coumbarides, Gregory S.; Suggate, Michael J.; Weerasooriya, Neluka; European Journal of Organic Chemistry; nb. 4; (2003); p. 634 - 641, View in Reaxys 6 of 8

Nucleus (NMR Spectroscopy)

1H

Coupling Nuclei

1H

Solvents (NMR Spectroscopy)

CDCl3

Frequency (NMR Spectro- 250 scopy) [MHz] Eames, Jason; Coumbarides, Gregory S.; Suggate, Michael J.; Weerasooriya, Neluka; European Journal of Organic Chemistry; nb. 4; (2003); p. 634 - 641, View in Reaxys 7 of 8

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

1H

Solvents (NMR Spectroscopy)

CDCl3

Frequency (NMR Spectro- 250 scopy) [MHz] Eames, Jason; Coumbarides, Gregory S.; Suggate, Michael J.; Weerasooriya, Neluka; European Journal of Organic Chemistry; nb. 4; (2003); p. 634 - 641, View in Reaxys

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Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.

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8 of 8

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

CDCl3

Frequency (NMR Spectro- 62.5 scopy) [MHz] Eames, Jason; Coumbarides, Gregory S.; Suggate, Michael J.; Weerasooriya, Neluka; European Journal of Organic Chemistry; nb. 4; (2003); p. 634 - 641, View in Reaxys

Reaxys ID 3305864 View in Reaxys

3/3 CAS Registry Number: 108484-75-9 Chemical Name: phenyl-(2,2,5,5-tetradeuterio-cyclopentyl)-ketone; Phenyl-(2,2,5,5-tetradeuterio-cyclopentyl)-keton Linear Structure Formula: C12H10D4O Molecular Formula: C12H14O Molecular Weight: 178.211 Type of Substance: isocyclic InChI Key: VYDIMQRLNMMJBW-LZMSFWOYSA-N Note:

O

2H

2H

2H

2H

Druglikeness (1) 1 of 1

LogP

3.243

H Bond Donors

0

H Bond Acceptors

1

Rotatable Bonds

2

TPSA

17.07

Lipinski Number

4

Veber Number

2

Boiling Point (1) Boiling Point [°C] 95 - 97

Pressure (Boiling Point) [Torr]

References

0.5

Emmons; Hawthorne; Journal of the American Chemical Society; vol. 78; (1956); p. 5593,5594, View in Reaxys

Refractive Index (1) Refractive Index Wavelength (ReTemperature (Refractive Index) [nm] fractive Index) [°C] 1.5438

589

20

Copyright © 2018 Reed Elsevier Properties SA. All rights reserved. Authorized use only.

Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.

References Emmons; Hawthorne; Journal of the American Chemical Society; vol. 78; (1956); p. 5593,5594, View in Reaxys

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