2H-1,4-Benzodiazepin-2-one,7-chloro-1,3-dihydro-5-phenyl-, 4-oxide (963-39-3)

The IUPAC name of Demoxepam is 7-chloro-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-one. With the CAS registry number 963-39-3, it is also named as 1,3-Dihydro-7-chloro-5-phenyl-2H-1,4-benzodiazepin-2-one 4-oxide. The product's classification codes are Drug / Therapeutic Agent; Tranquilizer [minor]. Besides, it is crystal. In addition, its molecular formula is C₁₅H₁₁ClN₂O₂ and molecular weight is 286.71.

The other characteristics of Demoxepam can be summarized as: (1)EINECS: 213-515-2; (2)ACD/LogP: 0.73; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 1; (5)ACD/LogD (pH 7.4): 1; (6)ACD/BCF (pH 5.5): 2; (7)ACD/BCF (pH 7.4): 2; (8)ACD/KOC (pH 5.5): 59; (9)ACD/KOC (pH 7.4): 59; (10)H bond acceptors: 4; (11)H bond donors: 1; (12)Freely Rotating Bonds: 1; (13)Polar Surface Area: 57.85 Å²; (14)Index of Refraction: 1.682; (15)Molar Refractivity: 77.276 cm³; (16)Molar Volume: 204.127 cm³; (17)Polarizability: 30.635×10^-24cm³; (18)Surface Tension: 61.125 dyne/cm; (19)Density: 1.405 g/cm³; (20)Melting Point: 239-241 °C; (21)Water Solubility 783 mg/L at 25 °C; (22)Vapor Pressure 2.45E-13 mm Hg at 25 °C

Preparation of Demoxepam: frist, please use p-Nitrochlorobenzene to react with Benzyl nitrile in Alcohol with Sodium hydroxide. And you will get 5-Chloro-3-phenylbenzimidazole isoxazole. Then use Iron powder-hydrochloric acid to restore to get 2-Amino-5-chloro benzophenone. And then you can oxime it with Hydroxylamine hydrochloride to get 2-Amino-5-chloro benzophenone oxime. You can get 6-Chloro-2-chloromethyl-4-phenyl quinazoline-3-oxide by cyclization of Chloroacetic chloride. At last, you will get this chemical by the action of Sodium hydroxide.

Uses of Demoxepam: this chemical is a drug which is a benzodiazepine derivative. And it is a metabolite of chlordiazepoxide which has anticonvulsant properties and presumably other characteristic benzodiazepine properties.

People can use the following data to convert to the molecule structure.
(1)SMILES:Clc1ccc2NC(=O)C[N+](/[O-])=C(\c2c1)c3ccccc3
(2)InChI:InChI=1/C15H11ClN2O2/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18(20)9-14(19)17-13/h1-8H,9H2,(H,17,19)
(3)InChIKey:GGRWZBVSUZZMKS-UHFFFAOYAP
(4)Std. InChI:InChI=1S/C15H11ClN2O2/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18(20)9-14(19)17-13/h1-8H,9H2,(H,17,19)
(5)Std. InChIKey:GGRWZBVSUZZMKS-UHFFFAOYSA-N

The toxicity data is as follows: