Imidazo(4,5,1-jk)(1,4)benzodiazepine-8-carbonitrile, 1,2,4,5,6,7-hexahydro-5-methyl-6-(3-methyl-2-butenyl)-2-oxo-

Base Information

Chemical Name:Imidazo(4,5,1-jk)(1,4)benzodiazepine-8-carbonitrile, 1,2,4,5,6,7-hexahydro-5-methyl-6-(3-methyl-2-butenyl)-2-oxo-
CAS No.:257891-52-4
Molecular Formula:C₁₇H₂₀N₄O
Molecular Weight:296.372
Hs Code.:
DSSTox Substance ID:DTXSID70948667
Mol file:257891-52-4.mol

Synonyms:257891-52-4;Imidazo(4,5,1-jk)(1,4)benzodiazepine-8-carbonitrile, 1,2,4,5,6,7-hexahydro-5-methyl-6-(3-methyl-2-butenyl)-2-oxo-;Imidazo[4,5,1-jk][1,4]benzodiazepine-8-carbonitrile, 1,2,4,5,6,7-hexahydro-5-methyl-6-(3-methyl-2-butenyl)-2-oxo-;methyl-(3-methylbut-2-enyl)-oxo-[?]carbonitrile;DTXSID70948667;5-Methyl-6-(3-methylbut-2-en-1-yl)-2-oxo-1,2,4,5,6,7-hexahydroimidazo[4,5,1-jk][1,4]benzodiazepine-8-carbonitrile

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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-8-carbonitrile, 1,2,4,5,6,7-hexahydro-5-methyl-6-(3-methyl-2-butenyl)-2-oxo-

Chemical Property:

Density:1.25g/cm³
XLogP3:2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:296.16371127
Heavy Atom Count:22
Complexity:530

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC1CN2C3=C(C=CC(=C3CN1CC=C(C)C)C#N)NC2=O

Technology Process of Imidazo(4,5,1-jk)(1,4)benzodiazepine-8-carbonitrile, 1,2,4,5,6,7-hexahydro-5-methyl-6-(3-methyl-2-butenyl)-2-oxo-

There total 4 articles about Imidazo(4,5,1-jk)(1,4)benzodiazepine-8-carbonitrile, 1,2,4,5,6,7-hexahydro-5-methyl-6-(3-methyl-2-butenyl)-2-oxo- 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: 68.0%

: 164728-88-5
(+)-(S)-1,2,4,5,6,7-hexahydro-5-methyl-2-oxoimidazo<4,5,1-jk><1,4>benzodiazepine-8-carbonitrile

: 870-63-3
prenyl bromide

: 164728-59-0,257891-52-4
(S)-8-Methyl-7-(3-methyl-but-2-enyl)-1-oxo-1,2,6,7,8,9-hexahydro-2,7,9a-triaza-benzo[cd]azulene-5-carbonitrile

Guidance literature:: With sodium carbonate; potassium iodide; In N,N-dimethyl-formamide; for 3h; Ambient temperature;
DOI:10.1021/jm00005a006

Reference yield:

: 126233-80-5
(+)-(S)-4,5,6,7-tetrahydro-5-methylimidazo<4,5,1-jk><1,4>benzodiazepine-2(1H)-one

: 164728-59-0,257891-52-4
(S)-8-Methyl-7-(3-methyl-but-2-enyl)-1-oxo-1,2,6,7,8,9-hexahydro-2,7,9a-triaza-benzo[cd]azulene-5-carbonitrile

Guidance literature:: Multi-step reaction with 4 steps

1: 57.7 percent / DMAP / acetonitrile / 12 h / Ambient temperature

2: 30.7 percent / NBS / CHCl₃ / 18 h / -35 - 20 °C

3: 45 percent / dimethylformamide / 16 h / Heating

4: 68 percent / Na₂CO₃, KI / dimethylformamide / 3 h / Ambient temperature

With dmap; N-Bromosuccinimide; sodium carbonate; potassium iodide; In chloroform; N,N-dimethyl-formamide; acetonitrile;
DOI:10.1021/jm00005a006

Reference yield:

: 164728-86-3
1,1-dimethylethyl (+)-(S)-1,2,4,5,6,7-hexahydro-5-methyl-2-oxoimidazo<4,5,1-jk><1,4>benzodiazepine-6-carboxylate

: 164728-59-0,257891-52-4
(S)-8-Methyl-7-(3-methyl-but-2-enyl)-1-oxo-1,2,6,7,8,9-hexahydro-2,7,9a-triaza-benzo[cd]azulene-5-carbonitrile

Guidance literature:: Multi-step reaction with 3 steps

1: 30.7 percent / NBS / CHCl₃ / 18 h / -35 - 20 °C

2: 45 percent / dimethylformamide / 16 h / Heating

3: 68 percent / Na₂CO₃, KI / dimethylformamide / 3 h / Ambient temperature

With N-Bromosuccinimide; sodium carbonate; potassium iodide; In chloroform; N,N-dimethyl-formamide;
DOI:10.1021/jm00005a006