CARBAMIC ACID

The CAS register number of Tiracizinum [INN-Latin] is 83275-56-3. It also can be called as Tiracizine and the systematic name about this chemical is ethyl [5-(N,N-dimethylglycyl)-10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl]carbamate. The molecular formula about this chemical is C₂₁H₂₅N₃O₃ and the molecular weight is 367.44.

Physical properties about Tiracizinum [INN-Latin] are: (1)ACD/LogP: 3.18; (2)ACD/LogD (pH 5.5): 1.72; (3)ACD/LogD (pH 7.4): 3.05; (4)ACD/BCF (pH 5.5): 5.29; (5)ACD/BCF (pH 7.4): 113.32; (6)ACD/KOC (pH 5.5): 43.94; (7)ACD/KOC (pH 7.4): 941.56; (8)#H bond acceptors: 6; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 53.09 Å²; (12)Index of Refraction: 1.609; (13)Molar Refractivity: 104.81 cm³; (14)Molar Volume: 302.3 cm³; (15)Polarizability: 41.55x10^-24cm³; (16)Surface Tension: 52.7 dyne/cm; (17)Density: 1.215 g/cm³; (18)Flash Point: 271.5 °C; (19)Enthalpy of Vaporization: 79.94 kJ/mol; (20)Boiling Point: 525.3 °C at 760 mmHg; (21)Vapour Pressure: 3.98E-11 mmHg at 25 °C.

Preparation: this chemical can be prepared by dimethylamine and 3-carbethoxyamino-5-chloroacetyl-10,11-dihydro-5H-dibenz[b,f]azepine. This reaction will need solvent of toluene. The reaction time is 4 hours with reaction temperature of 70 - 110.8 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)Nc1ccc3c(c1)N(c2ccccc2CC3)C(=O)CN(C)C
(2)InChI: InChI=1/C21H25N3O3/c1-4-27-21(26)22-17-12-11-16-10-9-15-7-5-6-8-18(15)24(19(16)13-17)20(25)14-23(2)3/h5-8,11-13H,4,9-10,14H2,1-3H3,(H,22,26)
(3)InChIKey: KJAMZCVTJDTESW-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C21H25N3O3/c1-4-27-21(26)22-17-12-11-16-10-9-15-7-5-6-8-18(15)24(19(16)13-17)20(25)14-23(2)3/h5-8,11-13H,4,9-10,14H2,1-3H3,(H,22,26)
(5)Std. InChIKey: KJAMZCVTJDTESW-UHFFFAOYSA-N