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(betaS)-beta-Aminobenzenepropanoic acid methyl ester hydrochloride

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Name

(betaS)-beta-Aminobenzenepropanoic acid methyl ester hydrochloride

EINECS N/A
CAS No. 144494-72-4 Density N/A
PSA 52.32000 LogP 2.75180
Solubility N/A Melting Point N/A
Formula C10H14ClNO2 Boiling Point 317.4 °C at 760 mmHg
Molecular Weight 215.68 Flash Point 145.8 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 144494-72-4 ((S)-3-Amino-3-phenyl propionic acid methylester HCl) Hazard Symbols N/A
Synonyms

Benzenepropanoicacid, b-amino-, methyl ester,hydrochloride, (S)-;Benzenepropanoic acid, b-amino-, methyl ester, hydrochloride, (bS)- (9CI);(betaS)-beta-Aminobenzenepropanoic acid methyl ester hydrochloride;

Article Data 13

(betaS)-beta-Aminobenzenepropanoic acid methyl ester hydrochloride Specification

The systematic name of (betaS)-beta-Aminobenzenepropanoic acid methyl ester hydrochloride is methyl (3S)-3-amino-3-phenylpropanoate hydrochloride. With the CAS registry number 144494-72-4, it is also named as Benzenepropanoic acid, b-amino-, methyl ester,hydrochloride (1:1), (bS)-. In addition, its molecular formula is C10H14ClNO2 and molecular weight is 215.67666.

The other characteristics of (betaS)-beta-Aminobenzenepropanoic acid methyl ester hydrochloride can be summarized as: (1)ACD/LogP: 1.33; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 52.32 Å2; (7)Flash Point: 145.8 °C; (8)Enthalpy of Vaporization: 56.99 kJ/mol; (9)Boiling Point: 317.4 °C at 760 mmHg; (10)Vapour Pressure: 0.000283 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: N[C@@H](CC(=O)OC)c1ccccc1.Cl
(2)InChI: InChI=1/C10H13NO2.ClH/c1-13-10(12)7-9(11)8-5-3-2-4-6-8;/h2-6,9H,7,11H2,1H3;1H/t9-;/m0./s1
(3)InChIKey: GYKTZBZYSKZYDB-FVGYRXGTBS
(4)Std. InChI: InChI=1S/C10H13NO2.ClH/c1-13-10(12)7-9(11)8-5-3-2-4-6-8;/h2-6,9H,7,11H2,1H3;1H/t9-;/m0./s1
(5)Std. InChIKey: GYKTZBZYSKZYDB-FVGYRXGTSA-N

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