2,3,4,5-Tetrahydro-1H-benzo[4,5]imidazo[1,2-d][1,4]diazepine

Base Information

• Chemical Name: 2,3,4,5-Tetrahydro-1H-benzo[4,5]imidazo[1,2-d][1,4]diazepine
• CAS No.: 135875-10-4
• Molecular Formula: C11H13N3
• Molecular Weight: 187.244
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID90567617
• Wikidata: Q82453547
• Mol file: 135875-10-4.mol

Synonyms:135875-10-4;2,3,4,5-Tetrahydro-1H-benzo[4,5]imidazo[1,2-d][1,4]diazepine;2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole;1H-[1,4]Diazepino[1,7-a]benzimidazole,2,3,4,5-tetrahydro-(9CI);SCHEMBL11427510;DTXSID90567617;AKOS016013776;DS-5563;CS-0186480;C72438;A886926

Chemical Property of 2,3,4,5-Tetrahydro-1H-benzo[4,5]imidazo[1,2-d][1,4]diazepine

Chemical Property:

• Boiling Point: 401.6±38.0 °C(Predicted)
• PKA: 9.14±0.20(Predicted)
• PSA: 29.85000
• Density: 1.29±0.1 g/cm3(Predicted)
• LogP: 1.51080
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 187.110947427
• Heavy Atom Count: 14
• Complexity: 207

Purity/Quality:

99% ^*data from raw suppliers

2,3,4,5-Tetrahydro-1H-benzo[4,5]imidazo[1,2-d][1,4]diazepine 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CNCCN2C1=NC3=CC=CC=C32

Technology Process of 2,3,4,5-Tetrahydro-1H-benzo[4,5]imidazo[1,2-d][1,4]diazepine

There total 2 articles about 2,3,4,5-Tetrahydro-1H-benzo[4,5]imidazo[1,2-d][1,4]diazepine 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: 61.0%

2-(1H-benzimidazol-2-yl)ethylamine (29518-68-1) + ethylene dibromide (106-93-4) → 6,7,8,9-Tetrahydro-5H-4b,7,10-triaza-benzo[a]azulene (135875-10-4)

Guidance literature:

With sodium hydroxide; tetrabutylammomium bromide; In N,N-dimethyl-formamide; for 4h; Ambient temperature;

Reference yield:

1,2-diamino-benzene (95-54-5) → 6,7,8,9-Tetrahydro-5H-4b,7,10-triaza-benzo[a]azulene (135875-10-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 58 percent / 5.5 N HCl / Heating

2: 61 percent / tetra-n-butyl-ammoniumbromide, 50percent NaOH / dimethylformamide / 4 h / Ambient temperature

With hydrogenchloride; sodium hydroxide; tetrabutylammomium bromide; In N,N-dimethyl-formamide;

upstream raw materials:

2-(1H-benzimidazol-2-yl)ethylamine

ethylene dibromide

1,2-diamino-benzene

Refernces