3H-1,4-Benzodiazepin-2-amine, 7-chloro-5-phenyl-, 4-oxide

Base Information

• Chemical Name: 3H-1,4-Benzodiazepin-2-amine, 7-chloro-5-phenyl-, 4-oxide
• CAS No.: 7722-15-8
• Molecular Formula: C15H12 Cl N3 O
• Molecular Weight: 285.733
• European Community (EC) Number: 695-021-0
• UNII: F7P2N4H0H2
• DSSTox Substance ID: DTXSID10227968
• Nikkaji Number: J14.781H
• Wikidata: Q27277770
• ChEMBL ID: CHEMBL2260845
• Mol file: 7722-15-8.mol

Synonyms:N-demethylchlordiazepoxide;N-desmethylchlordiazepoxide

Chemical Property of 3H-1,4-Benzodiazepin-2-amine, 7-chloro-5-phenyl-, 4-oxide

Chemical Property:

• Vapor Pressure: 2.02E-11mmHg at 25°C
• Boiling Point: 532.5 °C at 760 mmHg
• PKA: 2.10±0.20(Predicted)
• Flash Point: 275.9 °C
• PSA: 67.13000
• Density: g/cm³
• LogP: 3.58670
• Storage Temp.: room temp
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 285.0668897
• Heavy Atom Count: 20
• Complexity: 554

Purity/Quality:

98%,99%, ^*data from raw suppliers

Norchlordiazepoxide solution 1.0?mg/mL (Acetonitrile:DMSO (80:20)(v/v)), ampule of 1?mL, certified reference material, Cerilliant? ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,Xn
• Hazard Codes: F,Xn
• Statements: 11-20/21/22-36
• Safety Statements: 16-26-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(=N)N=C2C=CC(=CC2=C(N1O)C3=CC=CC=C3)Cl
• Uses: The main metabolite of Chlordiazepoxide (C327050).

Technology Process of 3H-1,4-Benzodiazepin-2-amine, 7-chloro-5-phenyl-, 4-oxide

There total 4 articles about 3H-1,4-Benzodiazepin-2-amine, 7-chloro-5-phenyl-, 4-oxide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 96.0%

6-chloro-2-chloromethyl-4-phenylquinazoline-3-oxide (5958-24-7) → N-Demethylchlordiazepoxide (7722-15-8)

Guidance literature:

With ammonia; In methanol; for 72h; Ambient temperature;

DOI:10.1002/ardp.19943270204

Reference yield:

5-chloro-2-aminobenzophenone (719-59-5) → N-Demethylchlordiazepoxide (7722-15-8)

Guidance literature:

Multi-step reaction with 3 steps

1: 89 percent / NH₂OH*HCl / aq. ethanol / 10 h / Heating

2: 74 percent / acetic acid / 0.17 h / 50 °C

3: 96 percent / NH₃ / methanol / 72 h / Ambient temperature

With hydroxylamine hydrochloride; ammonia; In methanol; ethanol; acetic acid;

DOI:10.1002/ardp.19943270204

Reference yield:

2-amino-5-chlorobenzophenone oxime (18097-52-4) → N-Demethylchlordiazepoxide (7722-15-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 74 percent / acetic acid / 0.17 h / 50 °C

2: 96 percent / NH₃ / methanol / 72 h / Ambient temperature

With ammonia; In methanol; acetic acid;

DOI:10.1002/ardp.19943270204

upstream raw materials:

6-chloro-2-chloromethyl-4-phenylquinazoline-3-oxide

5-chloro-2-aminobenzophenone

2-amino-5-chlorobenzophenone oxime

Downstream raw materials:

4-acetyl-7-chloro-2-methyl-9-phenyl-4H-benzo[e]oxazolo[5,4-b][1,4]diazepine

Refernces