Imidazo(4,5,1-jk)(1,4)benzodiazepine-2(1H)-thione, 9-chloro-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)-, (R)-

Base Information

• Chemical Name: Imidazo(4,5,1-jk)(1,4)benzodiazepine-2(1H)-thione, 9-chloro-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)-, (R)-
• CAS No.: 131645-71-1
• Molecular Formula: C₁₆H₂₀ClN₃S
• Molecular Weight: 321.874
• DSSTox Substance ID: DTXSID60927305
• ChEMBL ID: CHEMBL349294
• Mol file: 131645-71-1.mol

Synonyms:131645-71-1;R86777;R 86777;Imidazo(4,5,1-jk)(1,4)benzodiazepine-2(1H)-thione, 9-chloro-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)-, (R)-;Imidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione, 9-chloro-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)-, (R)-;CHEMBL349294;DTXSID60927305;9-Chloro-5-methyl-6-(3-methylbut-2-en-1-yl)-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepine-2-thiol

Chemical Property of Imidazo(4,5,1-jk)(1,4)benzodiazepine-2(1H)-thione, 9-chloro-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)-, (R)-

Chemical Property:

• Vapor Pressure: 1.37E-07mmHg at 25°C
• Boiling Point: 429.7°Cat760mmHg
• Flash Point: 213.7°C
• Density: 1.3g/cm³
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 321.1066465
• Heavy Atom Count: 21
• Complexity: 449

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CN2C3=C(CN1CC=C(C)C)C=C(C=C3NC2=S)Cl
• Isomeric SMILES: C[C@@H]1CN2C3=C(CN1CC=C(C)C)C=C(C=C3NC2=S)Cl

Technology Process of Imidazo(4,5,1-jk)(1,4)benzodiazepine-2(1H)-thione, 9-chloro-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)-, (R)-

There total 2 articles about Imidazo(4,5,1-jk)(1,4)benzodiazepine-2(1H)-thione, 9-chloro-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)-, (R)- 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:

(R)-1,4-Dichloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2,7,9a-triaza-benzo[cd]azulene (131645-83-5) → (+)-(S)-4,5,6,7-tetrahydroimidazo-9-chloro-5-methyl-6-(3-methyl-2-butenyl)-imidazo<4,5,1-jk><1,4>-benzodiazepin-2(1H)-thione (131645-71-1,257891-71-7)

Guidance literature:

With thiourea; In ethanol; at 95 ℃; for 24h; Yield given;

DOI:10.1021/jm00115a007

Reference yield:

(R)-4-Chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulen-1-one (136722-73-1) → (+)-(S)-4,5,6,7-tetrahydroimidazo-9-chloro-5-methyl-6-(3-methyl-2-butenyl)-imidazo<4,5,1-jk><1,4>-benzodiazepin-2(1H)-thione (131645-71-1,257891-71-7)

Guidance literature:

Multi-step reaction with 2 steps

1: POCl₃, Na₂CO₃ / 28 h / 95 °C

2: thiourea / ethanol / 24 h / 95 °C

With sodium carbonate; thiourea; trichlorophosphate; In ethanol;

DOI:10.1021/jm00115a007

upstream raw materials:

(R)-1,4-Dichloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2,7,9a-triaza-benzo[cd]azulene

(R)-4-Chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulen-1-one

Refernces