2-(2-AMINOPHENYL)BENZIMIDAZOLE

The Benzenamine,2-(1H-benzimidazol-2-yl)-, with the CAS registry number 5805-39-0 and EINECS registry number 227-361-9, has the systematic name of 2-(1H-benzimidazol-2-yl)aniline. It belongs to the product categories: Benzimidazoles; Building Blocks; Heterocyclic Building Blocks. And the molecular formula of the chemical is C₁₃H₁₁N₃.

The characteristics of Benzenamine,2-(1H-benzimidazol-2-yl)- are as followings: (1)ACD/LogP: 3.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.27; (4)ACD/LogD (pH 7.4): 2.98; (5)ACD/BCF (pH 5.5): 20.63; (6)ACD/BCF (pH 7.4): 106.97; (7)ACD/KOC (pH 5.5): 187.31; (8)ACD/KOC (pH 7.4): 971.15; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 21.06 Å²; (13)Index of Refraction: 1.737; (14)Molar Refractivity: 65.44 cm³; (15)Molar Volume: 162.6 cm³; (16)Polarizability: 25.94×10^-24cm³; (17)Surface Tension: 66.2 dyne/cm; (18)Density: 1.286 g/cm³; (19)Flash Point: 262.9 °C; (20)Enthalpy of Vaporization: 72.07 kJ/mol; (21)Boiling Point: 460.1 °C at 760 mmHg; (22)Vapour Pressure: 1.2E-08 mmHg at 25°C.

Preparation of Benzenamine,2-(1H-benzimidazol-2-yl)-: This chemical can be prepared by 2-amino-benzoic acid and benzene-1,2-diamine. The reaction will need reagent polyphosphoric acid. The reaction time is 4 hours with temperature of 250°C, and the yield is about 72%. 

Uses of Benzenamine,2-(1H-benzimidazol-2-yl)-: It can react with 4,7-dichloro-quinoline to produce 2-[2-N-(7-chloroquinolin-4-yl)aminophenyl]benzimidazole hydrochloride. This reaction will need reagent ethanol. The reaction time is 4 hours with heating, and the yield is about 62%.   

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: n2c1ccccc1nc2c3ccccc3N
(2)InChI: InChI=1/C13H11N3/c14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13/h1-8H,14H2,(H,15,16)
(3)InChIKey: YWNXHTNWOQHFRL-UHFFFAOYAE