2,3-Dihydro-7-chloro-5-(2-fluorophenyl)-1H-1,4-benzodiazepine-2-acetic acid

Base Information

• Chemical Name: 2,3-Dihydro-7-chloro-5-(2-fluorophenyl)-1H-1,4-benzodiazepine-2-acetic acid
• CAS No.: 112634-52-3
• Molecular Formula: C17H14 Cl F N2 O2
• Molecular Weight: 332.7567
• DSSTox Substance ID: DTXSID90920849
• Mol file: 112634-52-3.mol

Synonyms:BRN 5121062;112634-52-3;2,3-Dihydro-7-chloro-5-(2-fluorophenyl)-1H-1,4-benzodiazepine-2-acetic acid;1H-1,4-Benzodiazepine-2-acetic acid, 2,3-dihydro-7-chloro-5-(2-fluorophenyl)-;DTXSID90920849;C17-H14-Cl-F-N2-O2;LS-33995;[7-CHLORO-5-(2-FLUOROPHENYL)-2,3-DIHYDRO-1H-1,4-BENZODIAZEPIN-2-YL]ACETIC ACID

Chemical Property of 2,3-Dihydro-7-chloro-5-(2-fluorophenyl)-1H-1,4-benzodiazepine-2-acetic acid

Chemical Property:

• Vapor Pressure: 1.58E-11mmHg at 25°C
• Boiling Point: 517.3°Cat760mmHg
• Flash Point: 266.7°C
• Density: 1.4g/cm³
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 332.0727835
• Heavy Atom Count: 23
• Complexity: 474

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CC(=O)O

Technology Process of 2,3-Dihydro-7-chloro-5-(2-fluorophenyl)-1H-1,4-benzodiazepine-2-acetic acid

There total 2 articles about 2,3-Dihydro-7-chloro-5-(2-fluorophenyl)-1H-1,4-benzodiazepine-2-acetic acid 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: 93.0%

7-chloro-2,3-dihydro-5-(2-fluorophenyl)-1H-1,4-benzodiazepine-2-acetic acid methyl ester (112634-51-2) → 7-chloro-2,3-dihydro-5-(2-fluorophenyl)-1H-1,4-benzodiazepine-2-acetic acid (112634-52-3)

Guidance literature:

With potassium hydroxide; In methanol; for 0.5h; Heating;

DOI:10.1002/jhet.5570240327

Reference yield:

7-chloro-1,3-dihydro-5-(2-fluorophenyl)-2H-1,4-benzodiazepin-2-ylidene acetic acid methyl ester (59468-40-5) → 7-chloro-2,3-dihydro-5-(2-fluorophenyl)-1H-1,4-benzodiazepine-2-acetic acid (112634-52-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 86 percent / triethylsilane / trifluoroacetic acid / 0.5 h

2: 93 percent / KOH / methanol / 0.5 h / Heating

With triethylsilane; potassium hydroxide; In methanol; trifluoroacetic acid;

DOI:10.1002/jhet.5570240327

upstream raw materials:

7-chloro-2,3-dihydro-5-(2-fluorophenyl)-1H-1,4-benzodiazepine-2-acetic acid methyl ester

7-chloro-1,3-dihydro-5-(2-fluorophenyl)-2H-1,4-benzodiazepin-2-ylidene acetic acid methyl ester