4-Chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9A-triaza-benzo[CD]azulene-1-thione

Base Information

Chemical Name:4-Chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9A-triaza-benzo[CD]azulene-1-thione
CAS No.:126347-69-1
Molecular Formula:C₁₆H₂₀ClN₃S
Molecular Weight:321.874
Hs Code.:
UNII:4FOI87E52P
DSSTox Substance ID:DTXSID30155158
Nikkaji Number:J1.572.196K,J391.464J
Wikidata:Q27097798
Metabolomics Workbench ID:130060
ChEMBL ID:CHEMBL293498
Mol file:126347-69-1.mol

Synonyms:4,5,6,7-tetrahydro-9-chloro-5-methyl-6-(3-methyl-2-butenyl)imidazo(4,5,1-jk)(1,4)benzodiazepin-2-(1H)-thione;9-chloro-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)imidazo(4,5,1-jk)(1,4)benzodiazepine-2-(1H)-thione;9-Cl-TIBO;9-CMBIB;R 82913;R 82913, (R)-isomer;R-82913;R82913

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Supply Marketing:

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

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Chemical Property of 4-Chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9A-triaza-benzo[CD]azulene-1-thione

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 4-Chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9A-triaza-benzo[CD]azulene-1-thione

There total 9 articles about 4-Chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9A-triaza-benzo[CD]azulene-1-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:

: 131645-83-5
(S)-2,9-dichloro-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)imidazo<4,5,1-jk><1,4>benzodiazepine

: 126347-69-1,257891-71-7
(+)-(S)-4,5,6,7-tetrahydro-9-chloro-5-methyl-6-(3-methyl-2-butenyl)imidazo<4,5,1-jk><1,4>benzodiazepine-2(1H)-thione

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

Reference yield:

: 88-86-8
2,5-dichloro-3-nitrobenzoic acid

: 126347-69-1,257891-71-7
(+)-(S)-4,5,6,7-tetrahydro-9-chloro-5-methyl-6-(3-methyl-2-butenyl)imidazo<4,5,1-jk><1,4>benzodiazepine-2(1H)-thione

Guidance literature:: Multi-step reaction with 5 steps

1: 1) oxalyl chloride, 2) K₂CO₃ / 1) toluene, DMF, 50 deg C, 30 min, 2) H₂O, toluene, 11 h

2: 66 percent / BH₃*SMe₂ / tetrahydrofuran / 10.5 h / Heating

3: 1) K₂CO₃, 2) K₂CO₃ / 1) DMF, 125 deg C, 7 h, 2) reflux, 12 h

4: H₂ / 10percent Pd/C / methanol / 3 h

5: ethanol / 168 h / Ambient temperature

With oxalyl dichloride; dimethylsulfide borane complex; hydrogen; potassium carbonate; palladium on activated charcoal; In tetrahydrofuran; methanol; ethanol;
DOI:10.1021/jo00027a019

Reference yield:

: 137332-57-1
(+)-(S)-N-(2,5-Dichloro-3-nitrobenzyl)-1,2-propanediamine

: 126347-69-1,257891-71-7
(+)-(S)-4,5,6,7-tetrahydro-9-chloro-5-methyl-6-(3-methyl-2-butenyl)imidazo<4,5,1-jk><1,4>benzodiazepine-2(1H)-thione

Guidance literature:: Multi-step reaction with 3 steps

1: 1) K₂CO₃, 2) K₂CO₃ / 1) DMF, 125 deg C, 7 h, 2) reflux, 12 h

2: H₂ / 10percent Pd/C / methanol / 3 h

3: ethanol / 168 h / Ambient temperature

With hydrogen; potassium carbonate; palladium on activated charcoal; In methanol; ethanol;
DOI:10.1021/jo00027a019