7-Chloro-5-(2-fluorophenyl)-2-(N-nitrosomethylamino)-3H-1,4-benzodiazepine

Base Information

• Chemical Name: 7-Chloro-5-(2-fluorophenyl)-2-(N-nitrosomethylamino)-3H-1,4-benzodiazepine
• CAS No.: 59467-62-8
• Molecular Formula: C16H12ClFN4O
• Molecular Weight: 330.749
• DSSTox Substance ID: DTXSID401144223
• Nikkaji Number: J2.109.934A
• Mol file: 59467-62-8.mol

Synonyms:59467-62-8;7-Chloro-5-(2-fluorophenyl)-2-(N-nitrosomethylamino)-3H-1,4-benzodiazepine;7-Chloro-5-(2-fluorophenyl)-N-methyl-N-nitroso-3H-1,4-benzodiazepin-2-amine;SCHEMBL7307548;DTXSID401144223;2-(Methylnitrosoamino)-5-(2-fluorophenyl)-7-chloro-3H-1,4-benzodiazepine;N-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-N-methylnitrous amide

Chemical Property of 7-Chloro-5-(2-fluorophenyl)-2-(N-nitrosomethylamino)-3H-1,4-benzodiazepine

Chemical Property:

• Vapor Pressure: 2.14E-08mmHg at 25°C
• Refractive Index: 1.65
• Boiling Point: 453°C at 760 mmHg
• Flash Point: 227.8°C
• PSA: 66.18000
• Density: 1.38g/cm³
• LogP: 2.93570
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 330.0683669
• Heavy Atom Count: 23
• Complexity: 512

Purity/Quality:

99% ^*data from raw suppliers

7-CHLORO-5-(2-FLUOROPHENYL)-2-(N-NITROSOMETHYLAMINO)-3H-1,4-BENZODIAZEPINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(C1=NC2=C(C=C(C=C2)Cl)C(=NC1)C3=CC=CC=C3F)N=O
• Uses: A benzodiazepine intermediate in the preparation of Midazolam (M343000).

Technology Process of 7-Chloro-5-(2-fluorophenyl)-2-(N-nitrosomethylamino)-3H-1,4-benzodiazepine

There total 4 articles about 7-Chloro-5-(2-fluorophenyl)-2-(N-nitrosomethylamino)-3H-1,4-benzodiazepine 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:

7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepine-2-methylamine (59467-61-7) → 7-chloro-5-(2-fluorophenyl)-2-(N-nitrosomethylamino)-3H-1,4-benzodiazepine (59467-62-8)

Guidance literature:

With acetic acid; sodium nitrite; In water; at 3 - 25 ℃; for 3.25h;

Reference yield:

7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2(2H)-one (2886-65-9) → 7-chloro-5-(2-fluorophenyl)-2-(N-nitrosomethylamino)-3H-1,4-benzodiazepine (59467-62-8)

Guidance literature:

Multi-step reaction with 3 steps

1: P₂S₅; NaHCO₃ / acetonitrile / 24 h / Heating

2: acetonitrile; H₂O / 3 h / 20 °C

3: 0.61 g / sodium nitrite; AcOH / 3 h / 20 °C

With tetraphosphorus decasulfide; sodium hydrogencarbonate; acetic acid; sodium nitrite; In water; acetonitrile;

DOI:10.1055/s-2004-831243

Reference yield:

7-chloro-1,3-dihydro-5-(2-fluorophenyl)-2H-1,4-benzodiazepine-2-thione (1645-32-5) → 7-chloro-5-(2-fluorophenyl)-2-(N-nitrosomethylamino)-3H-1,4-benzodiazepine (59467-62-8)

Guidance literature:

Multi-step reaction with 2 steps

1: acetonitrile; H₂O / 3 h / 20 °C

2: 0.61 g / sodium nitrite; AcOH / 3 h / 20 °C

With acetic acid; sodium nitrite; In water; acetonitrile;

DOI:10.1055/s-2004-831243

upstream raw materials:

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

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

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

Downstream raw materials:

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

flualprazolam

8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine

8?chloro?6?(2?fluorophenyl)?1?methyl?3?(4?toluenesulfonyl)?4H?imidazo[1,5?a][1,4]benzodiazepine