8-Chloro-N-cyclopropyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-methanamine

Base Information

• Chemical Name: 8-Chloro-N-cyclopropyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-methanamine
• CAS No.: 61559-92-0
• Molecular Formula: C₂₀H₁₈ClN₅
• Molecular Weight: 363.849
• ChEMBL ID: CHEMBL338452
• DSSTox Substance ID: DTXSID201121588
• Wikidata: Q107856203

Synonyms:CHEMBL338452;SCHEMBL11754993;DTXSID201121588;8-Chloro-N-cyclopropyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-methanamine;61559-92-0

Chemical Property of 8-Chloro-N-cyclopropyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-methanamine

Chemical Property:

• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 363.1250733
• Heavy Atom Count: 26
• Complexity: 530

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1CC1NCC2=NN=C3N2C4=C(C=C(C=C4)Cl)C(=NC3)C5=CC=CC=C5

Technology Process of 8-Chloro-N-cyclopropyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-methanamine

There total 4 articles about 8-Chloro-N-cyclopropyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-methanamine 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: 49.6%

8-chloro-1-(chloromethyl)-6-phenyl-4H-s-triazolo<4,3-a><1,4>benzodiazepine (39479-72-6) + Cyclopropylamine (765-30-0) → (8-chloro-6-phenyl-4H-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepin-1-ylmethyl)-cyclopropyl-amine (61559-92-0)

Guidance literature:

With potassium iodide; In tetrahydrofuran; at 25 ℃; for 18h;

DOI:10.1021/jm00178a009

Reference yield:

Chloro-acetic acid N'-(7-chloro-5-phenyl-3H-benzo[e][1,4]diazepin-2-yl)-hydrazide → (8-chloro-6-phenyl-4H-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepin-1-ylmethyl)-cyclopropyl-amine (61559-92-0)

Guidance literature:

Multi-step reaction with 2 steps

1: acetic acid / 0.33 h / Heating

2: 49.6 percent / KI / tetrahydrofuran / 18 h / 25 °C

With potassium iodide; In tetrahydrofuran; acetic acid;

DOI:10.1021/jm00178a009

Reference yield:

7-chloro-2-hydrazino-5-phenyl-3H-1,4-benzodiazepine (18091-89-9,112393-62-1) → (8-chloro-6-phenyl-4H-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepin-1-ylmethyl)-cyclopropyl-amine (61559-92-0)

Guidance literature:

Multi-step reaction with 3 steps

1: tetrahydrofuran / 1.58 h / 0 - 20 °C

2: acetic acid / 0.33 h / Heating

3: 49.6 percent / KI / tetrahydrofuran / 18 h / 25 °C

With potassium iodide; In tetrahydrofuran; acetic acid;

DOI:10.1021/jm00178a009

upstream raw materials:

8-chloro-1-(chloromethyl)-6-phenyl-4H-s-triazolo<4,3-a><1,4>benzodiazepine

Cyclopropylamine

7-chloro-2-hydrazino-5-phenyl-3H-1,4-benzodiazepine

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