3-(Acetyloxy)-7-chloro-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one

Base Information

• Chemical Name: 3-(Acetyloxy)-7-chloro-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
• CAS No.: 19011-80-4
• Molecular Formula: C17H12ClFN2O3
• Molecular Weight: 346.745
• European Community (EC) Number: 606-198-0
• ChEMBL ID: CHEMBL453330
• DSSTox Substance ID: DTXSID101134728
• Mol file: 19011-80-4.mol

Synonyms:CHEMBL453330;DTXSID101134728;3-(Acetyloxy)-7-chloro-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one;19011-80-4

Chemical Property of 3-(Acetyloxy)-7-chloro-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one

Chemical Property:

• Vapor Pressure: 4.4E-10mmHg at 25°C
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 346.0520481
• Heavy Atom Count: 24
• Complexity: 542

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)OC1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F

Technology Process of 3-(Acetyloxy)-7-chloro-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one

There total 2 articles about 3-(Acetyloxy)-7-chloro-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one 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: 66.0%

potassium acetate (127-08-2) + 7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2(2H)-one (2886-65-9) → 3-acetoxy-7-chloro-5-(2-fluoro-phenyl)-1,3-dihydro-benzo[e][1,4]diazepin-2-one (19011-80-4)

Guidance literature:

With dipotassium peroxodisulfate; iodine; In acetic acid; at 70 ℃;

DOI:10.1016/j.bmcl.2008.05.065

Reference yield:

→ 3-acetoxy-7-chloro-5-(2-fluoro-phenyl)-1,3-dihydro-benzo[e][1,4]diazepin-2-one (19011-80-4)

Guidance literature:

7-Chlor-5-(2-fluor-phenyl)-1,3-dihydro-2H-1,4-benzodiazepinon-(2)-4-oxid, Acetanhydrid;

DOI:10.1021/jm00310a609

upstream raw materials:

potassium acetate

7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2(2H)-one

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