Ethyl 2-ethoxybenzoate [C11H14O3]

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2018-02-23 17h:50m:00s (EST)

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Reaxys ID 2575793 View in Reaxys

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1/1 CAS Registry Number: 6290-24-0 Chemical Name: ethyl 2-ethoxybenzoate; 2-ethoxy benzoic acid ethyl ester; 2-ethoxybenzoic acid ethyl ester; ethyl 2-ethyloxybenzoate; ethyl-o-ethoxybenzoate; 2-ethoxy-benzoic acid ethyl ester; 2-Aethoxy-benzoesaeure-aethylester Linear Structure Formula: C11H14O3 Molecular Formula: C11H14O3 Molecular Weight: 194.23 Type of Substance: isocyclic InChI Key: OUZCDRGUTZLAGO-UHFFFAOYSA-N Note:

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Substance Label (2) Label References 1

Patent; Chester Beijing Science And Technology Co., Ltd.; Peng, Fei; (5 pag.); CN105503586; (2016); (A) Chinese, View in Reaxys

10

Smith, Keith; El-Hiti, Gamal A.; Jayne, Anthony J.; Butters, Michael; Organic and Biomolecular Chemistry; vol. 1; nb. 9; (2003); p. 1560 - 1564, View in Reaxys

Patent-Specific Data (3) References Patent; RNS CO.,LTD.; KIM, Cheong Taek; (16 pag.); US2016/221921; (2016); (A1) English, View in Reaxys Patent; RNS Co., Ltd; Kim, Chung Taek; (22 pag.); KR2015/29273; (2015); (A) Korean, View in Reaxys Patent; Kundu, Tapas Kumar; Balasubramanyam, Karanam; Swaminathan, Vankatesh; US2006/167107; (2006); (A1) English, View in Reaxys Druglikeness (1) 1 of 1

LogP

2.719

H Bond Donors

0

H Bond Acceptors

2

Rotatable Bonds

5

TPSA

35.53

Lipinski Number

4

Veber Number

2

Boiling Point (3) Boiling Point [°C]

Pressure (Boiling Point) [Torr]

References

81

1

Barry, J.; Bram, G.; Decodts, G.; Loupy, A.; Orange, C.; et al.; Synthesis; nb. 1; (1985); p. 40 - 45, View in Reaxys

136

10

Jones; Speakman; Journal of the Chemical Society; (1944); p. 19, View in Reaxys

251

760

Foelsing; Chemische Berichte; vol. 17; (1884); p. 486, View in Reaxys

Density (1) 1 of 1

Density [g·cm-3]

1.1005

Reference Temperature [°C]

4

Measurement Temperature [°C]

20

Goettig; Chemische Berichte; vol. 9; (1876); p. 1474, View in Reaxys Crystal Property Description (1) Colour & Other References Properties yellow

Yu, Yun-Feng; Gao, Jian-Rong; Jiang, Shao-Liang; Han, Liang; Jia, Jian-Hong; Li, Yu-Jin; Asian Journal of Chemistry; vol. 24; nb. 11; (2012); p. 5199 - 5201, View in Reaxys

NMR Spectroscopy (1)

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Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

1H

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

500

Yu, Yun-Feng; Gao, Jian-Rong; Jiang, Shao-Liang; Han, Liang; Jia, Jian-Hong; Li, Yu-Jin; Asian Journal of Chemistry; vol. 24; nb. 11; (2012); p. 5199 - 5201, View in Reaxys Mass Spectrometry (3) Description (Mass Location Spectrometry)

References

fast atom bombardment (FAB); spectrum

Paragraph 0108

Patent; RNS CO.,LTD.; KIM, Cheong Taek; (16 pag.); US2016/221921; (2016); (A1) English, View in Reaxys

fast atom bombardment (FAB); spectrum

Paragraph 0117

Patent; RNS Co., Ltd; Kim, Chung Taek; (22 pag.); KR2015/29273; (2015); (A) Korean, View in Reaxys

EI (Electron impact); Spectrum

Yu, Yun-Feng; Gao, Jian-Rong; Jiang, Shao-Liang; Han, Liang; Jia, Jian-Hong; Li, Yu-Jin; Asian Journal of Chemistry; vol. 24; nb. 11; (2012); p. 5199 - 5201, View in Reaxys

Medchem (1) 1 of 1

Substance Effect

Anti-Melanogenesis

Bioassay Category

In Vitro (Efficacy)

Cells/Cell Lines

B16

Substance RN

2575793View in Reaxys

Substance Name

2-ethoxy benzoic acid ethyl ester

Substance Dose

5 μg/ml

Measurement Parameter

% Inhibition

Unit

%

Measurement Object

accumulation

Quantitative value

31

Measurement pX

4.24

Patent; RNS CO.,LTD.; KIM, Cheong Taek; (16 pag.); US2016/221921; (2016); (A1) English, View in Reaxys

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