N-Desmethylquazepam

Base Information

• Chemical Name: N-Desmethylquazepam
• CAS No.: 1645-32-5
• Molecular Formula: C15H10 Cl F N2 S
• Molecular Weight: 304.775
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID00167768
• ChEMBL ID: CHEMBL4218941
• Mol file: 1645-32-5.mol

Synonyms:N-desmethylquazepam

Chemical Property of N-Desmethylquazepam

Chemical Property:

• Vapor Pressure: 6.12E-07mmHg at 25°C
• Boiling Point: 410.2°Cat760mmHg
• PKA: 9.55±0.40(Predicted)
• Flash Point: 201.9°C
• PSA: 63.52000
• Density: 1.39g/cm³
• LogP: 3.16110
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 304.0237254
• Heavy Atom Count: 20
• Complexity: 415

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of N-Desmethylquazepam

There total 7 articles about N-Desmethylquazepam 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: 92.7%

7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2(2H)-one (2886-65-9) → 7-chloro-1,3-dihydro-5-(2-fluorophenyl)-2H-1,4-benzodiazepine-2-thione (1645-32-5)

Guidance literature:

With tetraphosphorus decasulfide; sodium hydrogencarbonate; In 1,2-dimethoxyethane; at 88 ℃; for 4h; Temperature; Solvent;

Reference yield:

2?(2?bromoacetamido)?5?chloro?2'?fluorobenzophenone (1584-62-9) → 7-chloro-1,3-dihydro-5-(2-fluorophenyl)-2H-1,4-benzodiazepine-2-thione (1645-32-5)

Guidance literature:

Multi-step reaction with 2 steps

1: NH₄OH / methanol; diethyl ether / 46 h / 20 °C

2: Lawesson's reagent / toluene / 1.5 h / Heating

With Lawessons reagent; ammonium hydroxide; In methanol; diethyl ether; toluene;

DOI:10.1002/jhet.5570380320

Reference yield:

4-chloro-aniline (106-47-8) → 7-chloro-1,3-dihydro-5-(2-fluorophenyl)-2H-1,4-benzodiazepine-2-thione (1645-32-5)

Guidance literature:

Multi-step reaction with 4 steps

1: ZnCl₂ / 3 h / 200 - 230 °C

2: diethyl ether / 2 h / 10 °C

3: NH₄OH / methanol; diethyl ether / 46 h / 20 °C

4: Lawesson's reagent / toluene / 1.5 h / Heating

With Lawessons reagent; ammonium hydroxide; zinc(II) chloride; In methanol; diethyl ether; toluene;

DOI:10.1002/jhet.5570380320

upstream raw materials:

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

2-(2-chloroacetyl)amino-4-chloro-2'-fluorobenzophenone

2?(2?bromoacetamido)?5?chloro?2'?fluorobenzophenone

4-chloro-aniline

Downstream raw materials:

2-(2-dimethylaminoethylthio)-5-(2-fluorophenyl)-7-chloro-3H-1,4-benzodiazepine

2-(methylthio)-5-(o-fluorophenyl)-7-chloro-3H-1,4-benzodiazepine

[7-chloro-5-(2-fluoro-phenyl)-1,3-dihydro-benzo[e][1,4]diazepin-2-ylidene]-methyl-amine

Midazolam