11-(3-bromophenyl)-3-(3,4-dimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

Base Information

• Chemical Name: 11-(3-bromophenyl)-3-(3,4-dimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
• CAS No.: 6239-53-8
• Molecular Formula: C₁₀H₁₁NO
• Molecular Weight: 161.203
• DSSTox Substance ID: DTXSID50387510
• Nikkaji Number: J2.677.143I
• ChEMBL ID: CHEMBL1564793
• Mol file: 6239-53-8.mol

Synonyms:STK363867;11-(3-bromophenyl)-3-(3,4-dimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one;6239-53-8;CBMicro_047680;ChemDiv1_006172;MixCom6_002624;Oprea1_221528;CHEMBL1564793;SCHEMBL12540362;HMS604I12;DTXSID50387510;AKOS001633337;CID-2891840;BIM-0047643.P001;EU-0040643;SR-01000455167;SR-01000455167-1

Chemical Property of 11-(3-bromophenyl)-3-(3,4-dimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

Chemical Property:

• Vapor Pressure: 1.94E-16mmHg at 25°C
• XLogP3: 5.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 504.10486
• Heavy Atom Count: 33
• Complexity: 743

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)C2CC3=C(C(NC4=CC=CC=C4N3)C5=CC(=CC=C5)Br)C(=O)C2)OC

Technology Process of 11-(3-bromophenyl)-3-(3,4-dimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

There total 3 articles about 11-(3-bromophenyl)-3-(3,4-dimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one 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:

ethyl 5-hydroxy-2,6-dimethylindole-3-carboxylate (5492-71-7) → 5-Hydroxy-2,6-dimethyl-indol (6239-53-8)

Guidance literature:

With sodium hydroxide; water;

Reference yield:

2-Methyl-1,4-benzoquinone (553-97-9) → 5-Hydroxy-2,6-dimethyl-indol (6239-53-8)

Guidance literature:

Multi-step reaction with 2 steps

1: acetone

2: water; NaOH-solution

With sodium hydroxide; water; acetone;

Reference yield:

→ 5-Hydroxy-2,6-dimethyl-indol (6239-53-8)

Guidance literature:

entspr. 2-Aminopropan 4, HBr (Rueckfluss);

DOI:10.1021/jm00253a019

upstream raw materials:

ethyl 5-hydroxy-2,6-dimethylindole-3-carboxylate

2-Methyl-1,4-benzoquinone