1,3a,8,12b-Tetrahydro-1,3-diphenyldibenzo(b,f)pyrazolo(3,4-d)azepine

Base Information

• Chemical Name: 1,3a,8,12b-Tetrahydro-1,3-diphenyldibenzo(b,f)pyrazolo(3,4-d)azepine
• CAS No.: 85008-85-1
• Molecular Formula: C₂₇H₂₁N₃
• Molecular Weight: 387.484
• DSSTox Substance ID: DTXSID801005344
• Mol file: 85008-85-1.mol

Synonyms:1,3a,8,12b-Tetrahydro-1,3-diphenyldibenzo(b,f)pyrazolo(3,4-d)azepine;85008-85-1;Dibenzo(b,f)pyrazolo(3,4-d)azepine, 1,3a,8,12b-tetrahydro-1,3-diphenyl-;Diphenyl-1,3 tetrahydro-1,3a,8,12b (dibenzo(b,f)pyrazolo(3,4-d))azepine;DTXSID801005344;LS-61208;1,3-Diphenyl-1,3a,8,12b-tetrahydrodibenzo[b,f]pyrazolo[3,4-d]azepine

Chemical Property of 1,3a,8,12b-Tetrahydro-1,3-diphenyldibenzo(b,f)pyrazolo(3,4-d)azepine

Chemical Property:

• Vapor Pressure: 1.01E-11mmHg at 25°C
• Boiling Point: 539.9°C at 760 mmHg
• PKA: 2.77±0.20(Predicted)
• Flash Point: 280.3°C
• PSA: 27.63000
• Density: 1.22g/cm³
• LogP: 6.13160
• XLogP3: 6.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 387.173547683
• Heavy Atom Count: 30
• Complexity: 618

Purity/Quality:

1,3A,8,12B-TETRAHYDRO-1,3-DIPHENYLDIBENZO(B,F)PYRAZOLO(3,4-D)AZEPINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=NN(C3C2C4=CC=CC=C4NC5=CC=CC=C35)C6=CC=CC=C6

Technology Process of 1,3a,8,12b-Tetrahydro-1,3-diphenyldibenzo(b,f)pyrazolo(3,4-d)azepine

There total 1 articles about 1,3a,8,12b-Tetrahydro-1,3-diphenyldibenzo(b,f)pyrazolo(3,4-d)azepine 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: 56.0%

dibenzoazepine (256-96-2) + C,N-Diphenylnitrilimine (231289-36-4) → (3aR,12bR)-1,3-Diphenyl-1,3a,8,12b-tetrahydro-1,2,8-triaza-dibenzo[e,h]azulene (85008-85-1,117600-87-0)

Guidance literature:

With triethylamine; In benzene; for 3h; Heating;

Reference yield:

(3aR,12bR)-1,3-Diphenyl-1,3a,8,12b-tetrahydro-1,2,8-triaza-dibenzo[e,h]azulene (85008-85-1,117600-87-0) + acetyl chloride (75-36-5) → 1-((3aS,12bS)-1,3-Diphenyl-3a,12b-dihydro-1H-1,2,8-triaza-dibenzo[e,h]azulen-8-yl)-ethanone (117600-95-0)

Guidance literature:

With sodium amide; Yield given. Multistep reaction; 1) benzene;

Reference yield:

(3aR,12bR)-1,3-Diphenyl-1,3a,8,12b-tetrahydro-1,2,8-triaza-dibenzo[e,h]azulene (85008-85-1,117600-87-0) + methyl chloroformate (79-22-1) → 1,3-Diphenyl-1,3a,8,12b-tetrahydro-dibenzopyrazolo<3,4-d>azepin-8-carbonsaeuremethylester (117601-06-6)

Guidance literature:

With sodium amide; Yield given. Multistep reaction; 1) benzene;

upstream raw materials:

dibenzoazepine

C,N-Diphenylnitrilimine

Downstream raw materials:

1-((3aS,12bS)-1,3-Diphenyl-3a,12b-dihydro-1H-1,2,8-triaza-dibenzo[e,h]azulen-8-yl)-ethanone

1,3-Diphenyl-1,3a,8,12b-tetrahydro-dibenzopyrazolo<3,4-d>azepin-8-carbonsaeuremethylester

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