Imidazo(4,5,1-jk)(1,4)benzodiazepin-2(1H)-one, 6-(3,7-dimethyl-2,6-octadienyl)-4,5,6,7-tetrahydro-5-methyl-, (E)-(1)-

Base Information

• Chemical Name: Imidazo(4,5,1-jk)(1,4)benzodiazepin-2(1H)-one, 6-(3,7-dimethyl-2,6-octadienyl)-4,5,6,7-tetrahydro-5-methyl-, (E)-(1)-
• CAS No.: 131515-01-0
• Molecular Formula: C21H29N3O
• Molecular Weight: 339.4745
• Nikkaji Number: J374.297K

Synonyms:131515-01-0;Imidazo(4,5,1-jk)(1,4)benzodiazepin-2(1H)-one, 6-(3,7-dimethyl-2,6-octadienyl)-4,5,6,7-tetrahydro-5-methyl-, (E)-(1)-;TIBO derivative;Imidazo[4,5,1-jk][1,4]benzodiazepin-2(1H)-one, 6-(3,7-dimethyl-2,6-octadienyl)-4,5,6,7-tetrahydro-5-methyl-, (E)-(1)-;[(2E)-3,7-dimethylocta-2,6-dienyl]-methyl-[?]one;4,5,6,7-Tetrahydro-5-methyl-6-[(E)-3,7-dimethyl-2,6-octadienyl]imidazo[4,5,1-jk][1,4]benzodiazepin-2(1H)-one

Chemical Property of Imidazo(4,5,1-jk)(1,4)benzodiazepin-2(1H)-one, 6-(3,7-dimethyl-2,6-octadienyl)-4,5,6,7-tetrahydro-5-methyl-, (E)-(1)-

Chemical Property:

• Density: 1.12g/cm³
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 339.231062557
• Heavy Atom Count: 25
• Complexity: 549

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CN2C3=C(CN1CC=C(C)CCC=C(C)C)C=CC=C3NC2=O
• Isomeric SMILES: CC1CN2C3=C(CN1C/C=C(\C)/CCC=C(C)C)C=CC=C3NC2=O

Technology Process of Imidazo(4,5,1-jk)(1,4)benzodiazepin-2(1H)-one, 6-(3,7-dimethyl-2,6-octadienyl)-4,5,6,7-tetrahydro-5-methyl-, (E)-(1)-

There total 8 articles about Imidazo(4,5,1-jk)(1,4)benzodiazepin-2(1H)-one, 6-(3,7-dimethyl-2,6-octadienyl)-4,5,6,7-tetrahydro-5-methyl-, (E)-(1)- 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: 64.0%

trans-geranyl bromide (6138-90-5) + 4,5,6,7-tetrahydro-5-methylimidazo<4,5,1-jk><1,4>benzodiazepin-2(1H)-one (126233-79-2) → 7-((E)-3,7-Dimethyl-octa-2,6-dienyl)-8-methyl-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulen-1-one (131515-01-0)

Guidance literature:

With sodium carbonate; potassium iodide; In N,N-dimethyl-formamide; for 22.5h; Ambient temperature;

DOI:10.1021/jm00106a040

Reference yield:

2-bromo-3-nitrobenzoic acid chloride (6286-36-8) → 7-((E)-3,7-Dimethyl-octa-2,6-dienyl)-8-methyl-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulen-1-one (131515-01-0)

Guidance literature:

Multi-step reaction with 7 steps

1: 1 h / Heating

2: Na₂CO₃ / butan-1-ol / 1.5 h / Heating

3: 93 percent / 2-hydroxypyridine / xylene / 19 h / Heating

4: lithium aluminum hydride, conc. H₂SO₄ / tetrahydrofuran / 24 h

5: 71 percent / tetrahydrofuran / 1.) 0 deg C, 10 min, 2.) RT, 1 h

6: 87 percent / H₂ / 10percent Pd/C / acetic acid / 6 h / 42 °C / 3102.9 Torr

7: 64 percent / potassium iodide, sodium carbonate / dimethylformamide / 22.5 h / Ambient temperature

With 2-hydroxypyridin; lithium aluminium tetrahydride; sulfuric acid; hydrogen; sodium carbonate; potassium iodide; palladium on activated charcoal; In tetrahydrofuran; acetic acid; N,N-dimethyl-formamide; xylene; butan-1-ol;

DOI:10.1021/jm00106a040

Reference yield:

2-bromo-3-nitro-benzoic acid (573-54-6) → 7-((E)-3,7-Dimethyl-octa-2,6-dienyl)-8-methyl-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulen-1-one (131515-01-0)

Guidance literature:

Multi-step reaction with 8 steps

1: thionyl chloride / toluene / 2 h / Heating

2: 1 h / Heating

3: Na₂CO₃ / butan-1-ol / 1.5 h / Heating

4: 93 percent / 2-hydroxypyridine / xylene / 19 h / Heating

5: lithium aluminum hydride, conc. H₂SO₄ / tetrahydrofuran / 24 h

6: 71 percent / tetrahydrofuran / 1.) 0 deg C, 10 min, 2.) RT, 1 h

7: 87 percent / H₂ / 10percent Pd/C / acetic acid / 6 h / 42 °C / 3102.9 Torr

8: 64 percent / potassium iodide, sodium carbonate / dimethylformamide / 22.5 h / Ambient temperature

With 2-hydroxypyridin; lithium aluminium tetrahydride; thionyl chloride; sulfuric acid; hydrogen; sodium carbonate; potassium iodide; palladium on activated charcoal; In tetrahydrofuran; acetic acid; N,N-dimethyl-formamide; toluene; xylene; butan-1-ol;

DOI:10.1021/jm00106a040

upstream raw materials:

trans-geranyl bromide

4,5,6,7-tetrahydro-5-methylimidazo<4,5,1-jk><1,4>benzodiazepin-2(1H)-one

2-bromo-3-nitrobenzoic acid chloride

2-bromo-3-nitro-benzoic acid

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