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CAS No.: | 16741-80-3 |
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Name: | H-CYS(BZL)-OME HCL |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C11H16ClNO2S |
Molecular Weight: | 261.773 |
Synonyms: | Alanine,3-(benzylthio)-, methyl ester, hydrochloride, L- (8CI);L-Cysteine, S-(phenylmethyl)-,methyl ester, hydrochloride (9CI);L-Cysteine benzyl thioether methyl esterhydrochloride;L-S-Benzylcysteine methyl ester hydrochloride;Methyl3-benzyl-L-cysteinate hydrochloride;NSC 161612;S-Benzyl-L-cysteine methylester hydrochloride;S-Benzylcysteine hydrochloride methyl ester;H-Cys(Bzl)-OMe.HCl;H-Cys(Bzl)-OMe·HCl; |
EINECS: | 240-803-5 |
Density: | 1.165 g/cm3 |
Melting Point: | 160-162 °C(Solv: methanol (67-56-1); ethyl ether (60-29-7)) |
Boiling Point: | 339.8 °Cat 760mmHg |
Flash Point: | 159.3 °C |
Appearance: | crystalline |
PSA: | 77.62000 |
LogP: | 2.92240 |
The L-Cysteine,S-(phenylmethyl)-, methyl ester, hydrochloride (1:1), with the CAS registry number 16741-80-3, is also known as S-Benzyl-L-cysteine methyl ester hydrochloride and Methyl S-benzyl-L-cysteinate hydrochloride. It belongs to the product categories of Amino Acids; Amino Acids and Derivatives; Amino Acid Derivatives. Its EINECS registry number is 240-803-5. This chemical's molecular formula is C11H16ClNO2S and molecular weight is 261.77. What's more, both its IUPAC name and systematic name are the same which is called Methyl (2R)-2-amino-3-benzylsulfanyl-propanoate hydrochloride. It is crystalline.
Physical properties about L-Cysteine,S-(phenylmethyl)-, methyl ester, hydrochloride are: (1) ACD/LogP: 2.39; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 1.55; (4) ACD/LogD (pH 7.4): 2.35; (5) #H bond acceptors: 3; (6) #H bond donors: 2; (7) #Freely Rotating Bonds: 7; (8) Polar Surface Area: 77.62 Å2; (9) Flash Point: 178 °C; (10) Enthalpy of Vaporization: 62.99 kJ/mol; (11) Boiling Point: 370.8 °C at 760 mmHg; (12) Vapour Pressure: 7.4E-06 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Cl.COC(=O)[C@@H](N)CSCc1ccccc1
(2) InChI: InChI=1/C11H15NO2S.ClH/c1-14-11(13)10(12)8-15-7-9-5-3-2-4-6-9;/h2-6,10H,7-8,12H2,1H3;1H/t10-;/m0./s1
(3) InChIKey: QVJDVOZRQMIIHP-PPHPATTJBD