Name: (S)-4-Amino-3-phenylbutanoic acid
SKU: 62596-63-8

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Basic Information

Molecular Structure:
CAS No.:	62596-63-8
Name:	(S)-4-Amino-3-phenylbutanoic acid
Article Data:	19

Formula:	C₁₀H₁₃NO₂
Molecular Weight:	179.219
Synonyms:	benzenepropanoic acid, beta-(aminomethyl)-, (betaS)-;
Density:	1.161 g/cm³
Melting Point:	194-196 °C
Boiling Point:	327.8 °C at 760 mmHg
Flash Point:	152.1 °C
PSA:	63.32000
LogP:	1.90390

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Specification

The (S)-4-Amino-3-phenylbutanoic acid, with the cas registry number 62596-63-8, has the systematic name of benzenepropanoic acid, beta-(aminomethyl)-, (betaS)-. And the molecular formula of the chemical is C₁₀H₁₃NO₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: 0.97; (2)# of Rule of 5 Violations: 0 ; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 63.32 Å²; (11)Index of Refraction: 1.563; (12)Molar Refractivity: 50.17 cm³; (13)Molar Volume: 154.3 cm³; (14)Polarizability: 19.88×10^-24cm³; (15)Surface Tension: 51.2 dyne/cm; (16)Density: 1.161 g/cm³; (17)Flash Point: 152.1 °C; (18)Enthalpy of Vaporization: 60.18 kJ/mol; (19)Boiling Point: 327.8 °C at 760 mmHg; (20)Vapour Pressure: 7.98E-05 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1ccc(cc1)[C@H](CC(=O)O)CN
(2)InChI: InChI=1/C10H13NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m1/s1
(3)InChIKey: DAFOCGYVTAOKAJ-SECBINFHBB