2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-chloro-1,3-dimethyl-5-phenyl-, (S)-

Base Information

• Chemical Name: 2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-chloro-1,3-dimethyl-5-phenyl-, (S)-
• CAS No.: 50692-03-0
• Molecular Formula: C17H15ClN2O
• Molecular Weight: 298.772
• DSSTox Substance ID: DTXSID50198744
• Nikkaji Number: J1.957.405I
• Mol file: 50692-03-0.mol

Synonyms:2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-chloro-1,3-dimethyl-5-phenyl-, (S)-;50692-03-0;(S)-1,3-Dihydro-7-chloro-1,3-dimethyl-5-phenyl-2H-1,4-benzodiazepin-2-one;SCHEMBL11284788;DTXSID50198744;LS-34204;(3S)-1,3alpha-Dimethyl-1,3-dihydro-5-phenyl-7-chloro-2H-1,4-benzodiazepine-2-one

Chemical Property of 2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-chloro-1,3-dimethyl-5-phenyl-, (S)-

Chemical Property:

• Vapor Pressure: 5.37E-10mmHg at 25°C
• Boiling Point: 496.5°Cat760mmHg
• Flash Point: 254.1°C
• Density: 1.23g/cm³
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 298.0872908
• Heavy Atom Count: 21
• Complexity: 431

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3)C
• Isomeric SMILES: C[C@H]1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3)C

Technology Process of 2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-chloro-1,3-dimethyl-5-phenyl-, (S)-

There total 2 articles about 2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-chloro-1,3-dimethyl-5-phenyl-, (S)- 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: 94.0%

(S)-7-chloro-1,3-dihydro-3-methyl-5-phenyl-2H-1,4-benzodiazepine-2-one (39200-48-1) + methyl trifluoromethanesulfonate (333-27-7) → 7-chloro-1,3-dimethyl-5-phenyl-1,3-dihydro-benzo[e][1,4]diazepin-2-one (50692-03-0)

Guidance literature:

(S)-7-chloro-1,3-dihydro-3-methyl-5-phenyl-2H-1,4-benzodiazepine-2-one; With sodium hydride; In tetrahydrofuran; at 0 ℃; for 0.5h;

methyl trifluoromethanesulfonate; In tetrahydrofuran; at 0 ℃; for 0.166667h;

DOI:10.1021/ja0365781

Reference yield:

→ 7-chloro-1,3-dimethyl-5-phenyl-1,3-dihydro-benzo[e][1,4]diazepin-2-one (50692-03-0)

Guidance literature:

Verb.13, CH3I;

Reference yield: 95.65%

7-chloro-1,3-dimethyl-5-phenyl-1,3-dihydro-benzo[e][1,4]diazepin-2-one (50692-03-0) → 3S,5S-1,3-Dimethyl-5-phenyl-7-chloro-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one

Guidance literature:

With sodium borohydrid; In acetic acid;

upstream raw materials:

(S)-7-chloro-1,3-dihydro-3-methyl-5-phenyl-2H-1,4-benzodiazepine-2-one

methyl trifluoromethanesulfonate

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