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

Base Information

Chemical Name:Imidazo(4,5,1-jk)(1,4)benzodiazepine-2(1H)-thione, 9-chloro-6-(3-ethyl-2-pentenyl)-4,5,6,7-tetrahydro-5-methyl-, (S)-
CAS No.:136722-76-4
Molecular Formula:C₁₈H₂₄ClN₃S
Molecular Weight:349.928
Hs Code.:
DSSTox Substance ID:DTXSID40159900
Nikkaji Number:J449.430J

Synonyms:R86162;136722-76-4;Imidazo(4,5,1-jk)(1,4)benzodiazepine-2(1H)-thione, 9-chloro-6-(3-ethyl-2-pentenyl)-4,5,6,7-tetrahydro-5-methyl-, (S)-;Imidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione, 9-chloro-6-(3-ethyl-2-pentenyl)-4,5,6,7-tetrahydro-5-methyl-, (S)-;chloro-(3-ethylpent-2-enyl)-methyl-[?]thione;DTXSID40159900;[5S,(+)]-9-Chloro-4,5,6,7-tetrahydro-5-methyl-6-(3-ethyl-2-pentenyl)imidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione

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Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

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

Chemical Property:

Vapor Pressure:1.87E-08mmHg at 25°C
Boiling Point:454.7°C at 760 mmHg
Flash Point:228.8°C
Density:1.25g/cm³
XLogP3:4.4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:4
Exact Mass:349.1379466
Heavy Atom Count:23
Complexity:475

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CCC(=CCN1CC2=C3C(=CC(=C2)Cl)NC(=S)N3CC1C)CC
Isomeric SMILES:CCC(=CCN1CC2=C3C(=CC(=C2)Cl)NC(=S)N3C[C@@H]1C)CC

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

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

: 141114-51-4
(S)-1,4-Dichloro-7-(3-ethyl-pent-2-enyl)-8-methyl-6,7,8,9-tetrahydro-2,7,9a-triaza-benzo[cd]azulene

: 136722-76-4,257891-76-2
(S)-4-Chloro-7-(3-ethyl-pent-2-enyl)-8-methyl-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulene-1-thione

Guidance literature:: With thiourea; In ethanol; at 95 ℃; for 24h;
DOI:10.1021/jm00115a007

Reference yield:

: 141114-21-8
(S)-4-Chloro-7-(3-ethyl-pent-2-enyl)-8-methyl-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulen-1-one; hydrochloride

: 136722-76-4,257891-76-2
(S)-4-Chloro-7-(3-ethyl-pent-2-enyl)-8-methyl-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulene-1-thione

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