Pyrrolidine hydrochloride [C4H10ClN]

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2018-06-17 16h:37m:45s (UTC)

H H N

1. Query

Search as: As drawn ) AND (IDE.XRN=3547227)))

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Reaxys ID 3547227 View in Reaxys

1/1 CAS Registry Number: 25150-61-2 Chemical Name: pyrrolidine hydrochloride; pyrrolidinium hydrochloride; pyrrolidin-1-ium chloride; pyrrolidin hydrochloride; pyrrolidinium chloride; pyrrolidine hydrochloride salt; pyrrolidine HCl Linear Structure Formula: C4H8NH*HCl Molecular Formula: C4H10N*Cl Molecular Weight: 107.583 Type of Substance: heterocyclic InChI Key: FCLZCOCSZQNREK-UHFFFAOYSA-N Note:

H N Cl

H

Substance Label (8) Label References 17

Kim, Cheoljae; Ondrusek, Brian A.; Chung, Hoyong; Organic Letters; vol. 20; nb. 3; (2018); p. 736 - 739, View in Reaxys

3d

Ghosh, Titli; Mukherji, Ananya; Srivastava, Hemant Kumar; Kancharla, Pavan K.; Organic and Biomolecular Chemistry; vol. 16; nb. 16; (2018); p. 2870 - 2875, View in Reaxys

10

Yin, Zhiwei; Zeng, Haisu; Wu, Jing; Zheng, Shengping; Zhang, Guoqi; ACS Catalysis; vol. 6; nb. 10; (2016); p.

6546 - 6550, View in Reaxys

2n

Di Grandi, Martin J.; Bennett, Caitlin; Cagino, Kristen; Muccini, Arnold; Suraci, Corey; Saba, Shahrokh; Synthetic Communications; vol. 45; nb. 22; (2015); p. 2601 - 2607, View in Reaxys

3o

Laval, Stephane; Dayoub, Wissam; Pehlivan, Leyla; Metay, Estelle; Favre-Reguillon, Alain; Delbrayelle, Dominique; Mignani, Gerard; Lemaire, Marc; Tetrahedron; vol. 70; nb. 4; (2014); p. 975 - 983, View in Reaxys

Intermediate 5

Patent; PFIZER PRODUCTS INC.; WO2007/49123; (2007); (A1) English, View in Reaxys

8c*HCl

Ku, Yi-Yin; Grieme, Tim; Pu, Yu-Ming; Bhatia, Ashok V.; King, Steve A.; Tetrahedron Letters; vol. 46; nb. 9; (2005); p. 1471 - 1474, View in Reaxys

18 (X-Y = CH2CH2)

Caldwell, Charles G.; Chen, Ping; He, Jiafang; Parmee, Emma R.; Leiting, Barbara; Marsilio, Frank; Patel, Reshma A.; Wu, Joseph K.; Eiermann, George J.; Petrov, Aleksandr; He, Huaibing; Lyons, Kathryn A.; Thornberry, Nancy A.; Weber, Ann E.; Bioorganic and Medicinal Chemistry Letters; vol. 14; nb. 5; (2004); p. 1265 - 1268, View in Reaxys

Patent-Specific Data (1) Location in Patent References Claim

Patent; Nippon Kayaku Kabushiki Kaisha; US5843478; (1998); (A) English, View in Reaxys

Druglikeness (1) 1 of 1

LogP

0.842

H Bond Donors

1

H Bond Acceptors

1

Rotatable Bonds

0

TPSA

12.03

Lipinski Number

4

Veber Number

2

Catalyst Investigation (1) 1 of 1

Investigated characteristic(s)

Catalytic activity; Diastereomeric excess

Type of reaction (Catalyst Investigation)

Glycosylation

Location

supporting information

Ghosh, Titli; Mukherji, Ananya; Srivastava, Hemant Kumar; Kancharla, Pavan K.; Organic and Biomolecular Chemistry; vol. 16; nb. 16; (2018); p. 2870 - 2875, View in Reaxys Crystal Property Description (2) Colour & Other Location Properties

References

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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2018-06-17 16:39:26

white

supporting informa- Cheng, Chen; Brookhart, Maurice; Journal of the American Chemical Society; vol. 134; nb. 28; tion (2012); p. 11304 - 11307, View in Reaxys

white

Page/Page column 31

Patent; PFIZER PRODUCTS INC.; WO2007/49123; (2007); (A1) English, View in Reaxys

Mechanical Properties (1) Description (MeReferences chanical Properties) Molar volume

Conway, B. E.; Ayranci, E.; Journal of Chemical Thermodynamics; vol. 20; nb. 1; (1988); p. 9 - 28, View in Reaxys

NMR Spectroscopy (14) 1 of 14

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

1H

Solvents (NMR Spectroscopy)

chloroform-d1

Frequency (NMR Spectro- 600 scopy) [MHz] Location

supporting information

Ghosh, Titli; Mukherji, Ananya; Srivastava, Hemant Kumar; Kancharla, Pavan K.; Organic and Biomolecular Chemistry; vol. 16; nb. 16; (2018); p. 2870 - 2875, View in Reaxys 2 of 14

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

chloroform-d1

Frequency (NMR Spectro- 151 scopy) [MHz] Location

supporting information

Ghosh, Titli; Mukherji, Ananya; Srivastava, Hemant Kumar; Kancharla, Pavan K.; Organic and Biomolecular Chemistry; vol. 16; nb. 16; (2018); p. 2870 - 2875, View in Reaxys 3 of 14

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

1H

Solvents (NMR Spectroscopy)

water-d2

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

supporting information

Jackson, Douglas M.; Ashley, Robert L.; Brownfield, Callan B.; Morrison, Daniel R.; Morrison, Richard W.; Synthetic Communications; vol. 45; nb. 23; (2015); p. 2691 - 2700, View in Reaxys 4 of 14

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

water-d2

Location

supporting information

Jackson, Douglas M.; Ashley, Robert L.; Brownfield, Callan B.; Morrison, Daniel R.; Morrison, Richard W.; Synthetic Communications; vol. 45; nb. 23; (2015); p. 2691 - 2700, View in Reaxys

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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5 of 14

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

1H

Solvents (NMR Spectroscopy)

deuteromethanol

Frequency (NMR Spectro- 300 scopy) [MHz] Location

supporting information

Laval, Stephane; Dayoub, Wissam; Pehlivan, Leyla; Metay, Estelle; Favre-Reguillon, Alain; Delbrayelle, Dominique; Mignani, Gerard; Lemaire, Marc; Tetrahedron; vol. 70; nb. 4; (2014); p. 975 - 983, View in Reaxys 6 of 14

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

deuteromethanol

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

supporting information

Laval, Stephane; Dayoub, Wissam; Pehlivan, Leyla; Metay, Estelle; Favre-Reguillon, Alain; Delbrayelle, Dominique; Mignani, Gerard; Lemaire, Marc; Tetrahedron; vol. 70; nb. 4; (2014); p. 975 - 983, View in Reaxys 7 of 14

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

1H

Temperature (NMR Spectroscopy) [°C]

25

Frequency (NMR Spectro- 300 scopy) [MHz] Location

supporting information

Khusnutdinova, Julia R.; Ben-David, Yehoshoa; Milstein, David; Journal of the American Chemical Society; vol. 136; nb. 8; (2014); p. 2998 - 3001, View in Reaxys 8 of 14

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

1H

Solvents (NMR Spectroscopy)

water-d2

Temperature (NMR Spectroscopy) [°C]

25

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

supporting information

Khusnutdinova, Julia R.; Ben-David, Yehoshoa; Milstein, David; Journal of the American Chemical Society; vol. 136; nb. 8; (2014); p. 2998 - 3001, View in Reaxys 9 of 14

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

water-d2

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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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Location

supporting information

Khusnutdinova, Julia R.; Ben-David, Yehoshoa; Milstein, David; Journal of the American Chemical Society; vol. 136; nb. 8; (2014); p. 2998 - 3001, View in Reaxys 10 of 14

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

1H

Solvents (NMR Spectroscopy)

water-d2

Frequency (NMR Spectro- 400 scopy) [MHz] Original Text (NMR Spec- δH 1.83 4H t J=4, 3.11 4H t J=4; troscopy) Location

Paragraph 0049

Patent; Morrison, Richard W.; Jackson, Douglas Michael; US2014/275569; (2014); (A1) English, View in Reaxys 11 of 14

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

water-d2

Original Text (NMR Spec- δC 23.6, 45.4 troscopy) Location

Paragraph 0049

Patent; Morrison, Richard W.; Jackson, Douglas Michael; US2014/275569; (2014); (A1) English, View in Reaxys 12 of 14

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

1H

Solvents (NMR Spectroscopy)

deuteromethanol

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

supporting information

Cheng, Chen; Brookhart, Maurice; Journal of the American Chemical Society; vol. 134; nb. 28; (2012); p. 11304 - 11307, View in Reaxys 13 of 14

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

deuteromethanol

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

supporting information

Cheng, Chen; Brookhart, Maurice; Journal of the American Chemical Society; vol. 134; nb. 28; (2012); p. 11304 - 11307, View in Reaxys 14 of 14

Nucleus (NMR Spectroscopy)

1H

Solvents (NMR Spectroscopy)

dimethylsulfoxide-d6

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Original Text (NMR Spectroscopy)

1H

NMR data (DMSO-d6): δ 9.40(br.s, 2H, NH+); 3.00-3.13 (m, 4H); 1.77-1.85 (m, 4H)

Location

Page/Page column 31

Comment (NMR Spectroscopy)

Signals given

Patent; PFIZER PRODUCTS INC.; WO2007/49123; (2007); (A1) English, View in Reaxys Mass Spectrometry (1) Description (Mass Location Spectrometry) CI (Chemical ionization); gas chromatography mass spectrometry (GCMS); spectrum

References

supporting informa- Laval, Stephane; Dayoub, Wissam; Pehlivan, Leyla; Metay, Estelle; Favre-Reguillon, Alain; tion Delbrayelle, Dominique; Mignani, Gerard; Lemaire, Marc; Tetrahedron; vol. 70; nb. 4; (2014); p. 975 - 983, View in Reaxys

UV/VIS Spectroscopy (1) 1 of 1

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

H2O

Comment (UV/VIS Spectroscopy)

180 - 230 nm

Kinastowski, Stefan; Grabarkiewicz-Szczesna, Jadwiga; Kostecki, Marian; Polish Journal of Chemistry; vol. 54; nb. 9; (1980); p. 1697 - 1706, View in Reaxys Use (1) Laboratory Use and References Handling Hygroscopic

Ghosh, Titli; Mukherji, Ananya; Srivastava, Hemant Kumar; Kancharla, Pavan K.; Organic and Biomolecular Chemistry; vol. 16; nb. 16; (2018); p. 2870 - 2875, View in Reaxys

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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