-
Name
(S)-3-Amino-3-phenyl propionic acid methylester HCl
- EINECS
- CAS No. 144494-72-4
- Article Data13
- CAS DataBase
- Density
- Solubility
- Melting Point
- Formula C10H14ClNO2
- Boiling Point 317.4 °C at 760 mmHg
- Molecular Weight 215.68
- Flash Point 145.8 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Benzenepropanoicacid, b-amino-, methyl ester,hydrochloride, (S)-;Benzenepropanoic acid, b-amino-, methyl ester, hydrochloride, (bS)- (9CI);(betaS)-beta-Aminobenzenepropanoic acid methyl ester hydrochloride;
- PSA 52.32000
- LogP 2.75180
(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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