Benzenepropanoic acid, b-amino-3-iodo- (299169-95-2)

The 3-Amino-3-(3-iodophenyl)propanoic acid, with the CAS registry number 299169-95-2, is also known as 3-(3-Iodophenyl)-β-alanine and Benzenepropanoic acid, β-amino-3-iodo-. This chemical's molecular formula is C₉H₁₀INO₂ and formula weight is 291.09. What's more, its systematic name is called 3-Amino-3-(3-iodophenyl)propanoic acid.

Physical properties about this chemical are: (1)ACD/LogP: 1.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.56; (4)ACD/LogD (pH 7.4): -0.56; (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: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 29.54 Å²; (13)Index of Refraction: 1.651; (14)Molar Refractivity: 58.44 cm³; (15)Molar Volume: 159.8 cm³; (16)Surface Tension: 62 dyne/cm; (17)Density: 1.82 g/cm³; (18)Flash Point: 186.3 °C; (19)Enthalpy of Vaporization: 66.77 kJ/mol; (20)Boiling Point: 384.4 °C at 760 mmHg; (21)Vapour Pressure: 1.35E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Ic1cc(ccc1)C(N)CC(=O)O
(2)InChI: InChI=1/C9H10INO2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)
(3)InChIKey: ZBOWULRIADNEHR-UHFFFAOYAX