1H-Dibenz[c,f]imidazo[1,5-a]azepin-3-amine,9,13b-dihydro-, hydrobromide (1:1) (127786-29-2)

The Epinastine hydrobromide, with the cas registry number 127786-29-2, has the systematic name of  9,13b-dihydro-1H-dibenzo[c,f]imidazo[1,5-a]azepin-3-amine hydrobromide. And the molecular formula of the chemical is C₁₆H₁₆BrN₃.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.44 ; (4)ACD/LogD (pH 7.4): 1.48; (5)ACD/BCF (pH 5.5): 2.43; (6)ACD/BCF (pH 7.4): 2.63; (7)ACD/KOC (pH 5.5): 17.75; (8)ACD/KOC (pH 7.4): 19.2; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 18.84 Å²; (13)Flash Point: 212.7 °C; (14)Enthalpy of Vaporization: 68.31 kJ/mol; (15)Boiling Point: 428 °C at 760 mmHg; (16)Vapour Pressure: 1.56E-07 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Br.N\4=C(\N3c1c(cccc1)Cc2c(cccc2)C3C/4)N
(2)InChI: InChI=1/C16H15N3.BrH/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16;/h1-8,15H,9-10H2,(H2,17,18);1H
(3)InChIKey: ADPMHRDERZTFIN-UHFFFAOYAB