4H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine, 8-bromo-6-(2-chlorophenyl)-1-methyl-

Base Information

• Chemical Name: 4H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine, 8-bromo-6-(2-chlorophenyl)-1-methyl-
• CAS No.: 87213-50-1
• Molecular Formula: C17H12BrClN4
• Molecular Weight: 387.666
• UNII: 2AVB9ZZ4ZS
• DSSTox Substance ID: DTXSID10236191
• Wikipedia: Phenazolam
• ChEMBL ID: CHEMBL1451229

Synonyms:Phenazolam;87213-50-1;BRN 4550445;2AVB9ZZ4ZS;4H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine, 8-bromo-6-(2-chlorophenyl)-1-methyl-;8-bromo-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;UNII-2AVB9ZZ4ZS;CHEMBL1451229;8-Bromo-6-(2-chlorophenyl)-1-methyl-4H-s-triazolo(4,3-a)-1,4-benzodiazepine;8-BROMO-6-(2-CHLOROPHENYL)-1-METHYL-4H-(1,2,4)TRIAZOLO(4,3-A)(1,4)BENZODIAZEPINE;CLOBROMAZOLAM;Cambridge id 6732423;Oprea1_770789;MLS000112214;DM-II-90;SCHEMBL7724770;DTXSID10236191;HMS2507O16;CCG-4955;BDBM50599953;STK014153;AKOS003648420;BRN-4550445;SMR000108129;SR-01000488826;SR-01000488826-1;8-BROMO-6-(2-CHLOROPHENYL)-1-METHYL-4H-S-TRIAZOLO(4,3-A)(1,4)BENZODIAZEPINE

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Chemical Property of 4H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine, 8-bromo-6-(2-chlorophenyl)-1-methyl-

Chemical Property:

• Vapor Pressure: 5.56E-12mmHg at 25°C
• Boiling Point: 546.1°Cat760mmHg
• Flash Point: 284.1°C
• Density: 1.62g/cm³
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 385.99339
• Heavy Atom Count: 23
• Complexity: 474

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NN=C2N1C3=C(C=C(C=C3)Br)C(=NC2)C4=CC=CC=C4Cl

Technology Process of 4H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine, 8-bromo-6-(2-chlorophenyl)-1-methyl-

There total 5 articles about 4H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine, 8-bromo-6-(2-chlorophenyl)-1-methyl- 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: 81.0%

7-bromo-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-thione (87213-49-8) + acetic acid hydrazide (1068-57-1) → 8-bromo-5-(2-chlorophenyl)-1-methyl-4H-s-triazolo<4,3-a>-1,4-benzodiazepine (87213-50-1)

Guidance literature:

In butan-1-ol; for 7h; Heating;

DOI:10.1135/cccc19831477

Reference yield: 63.2%

acetic acid hydrazide (1068-57-1) + phenazepam (51753-57-2) → 8-bromo-5-(2-chlorophenyl)-1-methyl-4H-s-triazolo<4,3-a>-1,4-benzodiazepine (87213-50-1)

Guidance literature:

phenazepam; With sodium hydride; In tetrahydrofuran; at -5 - 20 ℃;

With di-morpholin-4-yl-phosphinic acid chloride; In tetrahydrofuran; at -5 - 20 ℃; for 2h;

acetic acid hydrazide; In tetrahydrofuran; butan-1-ol; at 20 ℃; for 2.16667h; Heating / reflux;

Reference yield:

5-bromo-2'-chloro-2-(phthalimidoacetamido)benzophenone (87213-48-7) → 8-bromo-5-(2-chlorophenyl)-1-methyl-4H-s-triazolo<4,3-a>-1,4-benzodiazepine (87213-50-1)

Guidance literature:

Multi-step reaction with 3 steps

1: 90 percent / 18 percent aq. N₂H₄ / methanol / 1.) 60 deg C, 3 h, 2.) R_.T_. 30 min.

2: 60 percent / P₂S₅ / pyridine / 0.75 h / Heating

3: 81 percent / butan-1-ol / 7 h / Heating

With tetraphosphorus decasulfide; hydrazine hydrate; In pyridine; methanol; butan-1-ol;

DOI:10.1135/cccc19831477

upstream raw materials:

7-bromo-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-thione

acetic acid hydrazide

5-bromo-2'-chloro-2-(phthalimidoacetamido)benzophenone

(2-amino-5-bromophenyl)(2-chlorophenyl)methanone

Downstream raw materials:

6-(2-Chlorophenyl)-1-methyl-8-[(trimethylsilyl)ethynyl]-4H[1,2,4]triazolo[4,3-a][1,4]benzodiazepine