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(S)-3-Amino-3-(4-nitrophenyl)propionic acid

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Name

(S)-3-Amino-3-(4-nitrophenyl)propionic acid

EINECS N/A
CAS No. 501030-96-2 Density 1.404g/cm3
PSA 109.14000 LogP 2.29280
Solubility N/A Melting Point N/A
Formula C9H10N2O4 Boiling Point 410.3 °C at 760 mmHg
Molecular Weight 210.189 Flash Point 202 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 501030-96-2 ((S)-3-Amino-3-(4-nitro-phenyl)-propionic acid) Hazard Symbols N/A
Synonyms

Benzenepropanoic acid, β-amino-4-nitro-, (betaS)-;

Article Data 9

(S)-3-Amino-3-(4-nitrophenyl)propionic acid Specification

The (S)-3-Amino-3-(4-nitrophenyl)propionic acid, with cas registry number 501030-96-2, has the systematic name of (3S)-3-amino-3-(4-nitrophenyl)propanoic acid. And it is also called Benzenepropanoic acid, β-amino-4-nitro-, (betaS)-.

Physical properties about this chemical are: (1)ACD/LogP: 0.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.85; (4)ACD/LogD (pH 7.4): -1.89; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 75.36 Å2; (13)Index of Refraction: 1.612; (14)Molar Refractivity: 52.08 cm3; (15)Molar Volume: 149.6 cm3; (16)Polarizability: 20.64×10-24cm3; (17)Surface Tension: 67.3 dyne/cm; (18)Enthalpy of Vaporization: 69.87 kJ/mol; (19)Vapour Pressure: 1.81E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: [O-][N+](=O)c1ccc(cc1)[C@@H](N)CC(=O)O
(2)InChI: InChI=1/C9H10N2O4/c10-8(5-9(12)13)6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m0/s1
(3)InChIKey: JVQPVKJZKRICRR-QMMMGPOBBV
(4)Std. InChI: InChI=1S/C9H10N2O4/c10-8(5-9(12)13)6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m0/s1
(5)Std. InChIKey: JVQPVKJZKRICRR-QMMMGPOBSA-N

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