8-Chloro-6-(2-chlorophenyl)-N,N-dimethyl-4H-1,2,4-triazolo(1,5-a)(1,4)benzodiazepine-2-carboxamide

Base Information

• Chemical Name: 8-Chloro-6-(2-chlorophenyl)-N,N-dimethyl-4H-1,2,4-triazolo(1,5-a)(1,4)benzodiazepine-2-carboxamide
• CAS No.: 50330-59-1
• Molecular Formula: C₁₉H₁₅Cl₂N₅O
• Molecular Weight: 400.267
• UNII: 242T8WV28A
• DSSTox Substance ID: DTXSID50198345
• Nikkaji Number: J506.528C
• Wikipedia: Rilmazolam
• Wikidata: Q98113711
• Mol file: 50330-59-1.mol

Synonyms:8-chloro-6-(2-chlorophenyl)-N,N-dimethyl-4H-1,2,4-triazolo(1,5-a)(1,4)benzodiazepine-2-carboxamide;M-1 CCPDT

Chemical Property of 8-Chloro-6-(2-chlorophenyl)-N,N-dimethyl-4H-1,2,4-triazolo(1,5-a)(1,4)benzodiazepine-2-carboxamide

Chemical Property:

• Vapor Pressure: 1.83E-13mmHg at 25°C
• Boiling Point: 580.4°C at 760 mmHg
• PKA: 0.54±0.20(Predicted)
• Flash Point: 304.8°C
• PSA: 63.38000
• Density: 1.45g/cm³
• LogP: 3.06250
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 399.0653655
• Heavy Atom Count: 27
• Complexity: 601

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(C)C(=O)C1=NN2C(=N1)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4Cl

Technology Process of 8-Chloro-6-(2-chlorophenyl)-N,N-dimethyl-4H-1,2,4-triazolo(1,5-a)(1,4)benzodiazepine-2-carboxamide

There total 2 articles about 8-Chloro-6-(2-chlorophenyl)-N,N-dimethyl-4H-1,2,4-triazolo(1,5-a)(1,4)benzodiazepine-2-carboxamide 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:

6-(o-chlorophenyl)-8-chloro-4H-s-triazolo[1,5-a][1,4]benzodiazepine-2-carboxaldehyde (59038-53-8) → 8-chloro-6-(2-chloro-phenyl)-4H-benzo[f][1,2,4]triazolo[1,5-a][1,4]diazepine-2-carboxylic acid dimethylamide (50330-59-1)

Guidance literature:

Reference yield:

→ 8-chloro-6-(2-chloro-phenyl)-4H-benzo[f][1,2,4]triazolo[1,5-a][1,4]diazepine-2-carboxylic acid dimethylamide (50330-59-1)

Guidance literature:

6-(o-Chlorphenyl-8-chlor-4H-s-triazolo<1.5-a><1.4>benzodiazepin-2-carbonsaeure, SOCl2; Dimethylamin;

Reference yield:

8-chloro-6-(2-chloro-phenyl)-4H-benzo[f][1,2,4]triazolo[1,5-a][1,4]diazepine-2-carboxylic acid dimethylamide (50330-59-1) → 1-[4-Chloro-2-(2-chloro-benzoyl)-phenyl]-5-{[(S)-2-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-4-methyl-pentanoylamino]-methyl}-1H-[1,2,4]triazole-3-carboxylic acid dimethylamide (65699-22-1)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. HBr / Heating

2: benzene; dimethylformamide / 4 h / Ambient temperature

With hydrogen bromide; In N,N-dimethyl-formamide; benzene;

DOI:10.1002/jhet.5570190621

upstream raw materials:

6-(o-chlorophenyl)-8-chloro-4H-s-triazolo[1,5-a][1,4]benzodiazepine-2-carboxaldehyde

Downstream raw materials:

2,12,12-trichloro-13a-(2-chloro-phenyl)-11-oxo-11,12-dihydro-9H,13aH-benzo[f]oxazolo[3,2-d][1,2,4]triazolo[1,5-a][1,4]diazepine-7-carboxylic acid dimethylamide

2',5-dichloro-2-(3-dimethylcarbamoyl-5-aminomethyl-1H-1,2,4-triazol-1-yl)benzophenone hydrobromide

1-[4-Chloro-2-(2-chloro-benzoyl)-phenyl]-5-{[(S)-2-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-4-methyl-pentanoylamino]-methyl}-1H-[1,2,4]triazole-3-carboxylic acid dimethylamide

2',5-dichloro-2-(3-dimethylcarbamoyl-5-phthalylphenylalanylaminomethyl-1H-1,2,4-triazol-1-yl)benzophenone