Benzenepropanoic acid, b-amino-2-nitro- (5678-48-8)

The 3-Amino-3-(2-nitrophenyl)propanoic acid with the cas number 5678-48-8 is also called Benzenepropanoic acid, beta-amino-2-nitro-. Both the systematic name and IUPAC name are 3-amino-3-(2-nitrophenyl)propanoic acid. The product category of this chemical is B-Amino. It should be stored at 0-5°C.

The properties of the 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): -1.88; (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: 71.5 kJ/mol; (19)Vapour Pressure: 6.13×10^-8 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1ccccc1C(N)CC(=O)O
(2)InChI: InChI=1/C9H10N2O4/c10-7(5-9(12)13)6-3-1-2-4-8(6)11(14)15/h1-4,7H,5,10H2,(H,12,13)
(3)InChIKey: XXBOYULKNZTOMN-UHFFFAOYAR