1,2,3,5-TETRAHYDRO-BENZO[E][1,4]DIAZEPINE-4-CARBOXYLIC ACID TERT-BUTYL ESTER

The 4H-1,4-Benzodiazepine-4-carboxylicacid, 1,2,3,5-tetrahydro-, 1,1-dimethylethyl ester, with the CAS registry number 195983-63-2, is also known as ZINC02928313. This chemical's molecular formula is C₁₄H₂₀N₂O₂ and molecular weight is 248.3208. Its IUPAC name is called tert-butyl 1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate.

Physical properties of 4H-1,4-Benzodiazepine-4-carboxylicacid, 1,2,3,5-tetrahydro-, 1,1-dimethylethyl ester: (1)ACD/LogP: 2.01; (2)ACD/LogD (pH 5.5): 1.97; (3)ACD/LogD (pH 7.4): 2.01; (4)ACD/BCF (pH 5.5): 18.17; (5)ACD/BCF (pH 7.4): 19.87; (6)ACD/KOC (pH 5.5): 270.27; (7)ACD/KOC (pH 7.4): 295.59; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.526; (12)Molar Refractivity: 70.15 cm³; (13)Molar Volume: 228.2 cm³; (14)Surface Tension: 38.6 dyne/cm; (15)Density: 1.087 g/cm³; (16)Flash Point: 183.4 °C; (17)Enthalpy of Vaporization: 62.77 kJ/mol; (18)Boiling Point: 379.7 °C at 760 mmHg; (19)Vapour Pressure: 5.76E-06 mmHg at 25°C.

Uses of 4H-1,4-Benzodiazepine-4-carboxylicacid, 1,2,3,5-tetrahydro-, 1,1-dimethylethyl ester: it can be used to produce 1-(1H-imidazol-4-ylmethyl)-1,2,3,5-tetrahydro-benzo[e][1,4]diazepine-4-carboxylic acid tert-butyl ester at temperature of 20 °C. This reaction is a kind of Addition//reduction. It will need reagent NaBH(OAc)₃, AcOH and solvent CH₂Cl₂ with reaction time of 1.5 hours. The yield is about 40%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)OC(=O)N1CCNC2=CC=CC=C2C1
(2)InChI: InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-9-8-15-12-7-5-4-6-11(12)10-16/h4-7,15H,8-10H2,1-3H3
(3)InChIKey: BVENZEAGNIYZSY-UHFFFAOYSA-N