(11S)-6-chloro-10-(2-cyclopropylethyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione

Base Information

Chemical Name:(11S)-6-chloro-10-(2-cyclopropylethyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
CAS No.:136722-75-3
Molecular Formula:C16H20ClN3S
Molecular Weight:321.8681
Hs Code.:
DSSTox Substance ID:DTXSID90159899
Nikkaji Number:J449.429F
Mol file:136722-75-3.mol

Synonyms:R86085;R 86085;136722-75-3;midazo(4,5,1-jk)(1,4)benzodiazepine-2(1H)-thione, 9-chloro-6-(2-cyclopropylethyl)-4,5,6,7-tetrahydro-5-methyl-, (S)-;midazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione, 9-chloro-6-(2-cyclopropylethyl)-4,5,6,7-tetrahydro-5-methyl-, (S)-;chloro-(2-cyclopropylethyl)-methyl-[?]thione;DTXSID90159899;[5S,(+)]-9-Chloro-4,5,6,7-tetrahydro-5-methyl-6-(2-cyclopropylethyl)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 (11S)-6-chloro-10-(2-cyclopropylethyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione

Chemical Property:

Vapor Pressure:5.42E-08mmHg at 25°C
Boiling Point:441.5°Cat760mmHg
Flash Point:220.8°C
PSA：59.86000
Density:1.37g/cm³
LogP:3.92050
XLogP3:3.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:3
Exact Mass:321.1066465
Heavy Atom Count:21
Complexity:428

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC1CN2C3=C(CN1CCC4CC4)C=C(C=C3NC2=S)Cl
Isomeric SMILES:C[C@H]1CN2C3=C(CN1CCC4CC4)C=C(C=C3NC2=S)Cl

Technology Process of (11S)-6-chloro-10-(2-cyclopropylethyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione

There total 2 articles about (11S)-6-chloro-10-(2-cyclopropylethyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione 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:

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

: 136722-75-3,257891-74-0
(S)-4-Chloro-7-(2-cyclopropyl-ethyl)-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; Yield given;
DOI:10.1021/jm00115a007

Reference yield:

: 136722-71-9,257891-59-1
(S)-4-Chloro-7-(2-cyclopropyl-ethyl)-8-methyl-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulen-1-one

: 136722-75-3,257891-74-0
(S)-4-Chloro-7-(2-cyclopropyl-ethyl)-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