2-Chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo(b,e)(1,4)diazepine

Base Information

• Chemical Name: 2-Chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo(b,e)(1,4)diazepine
• CAS No.: 1977-08-8
• Molecular Formula: C₁₈H₁₉ClN₄
• Molecular Weight: 326.829
• UNII: 4Q6V732VRT
• DSSTox Substance ID: DTXSID40173464
• Nikkaji Number: J42.189H
• Pharos Ligand ID: 38VL6LSRKSQ6
• ChEMBL ID: CHEMBL415300
• Mol file: 1977-08-8.mol

Synonyms:105-056;2-chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo(b,e)(1,4)diazepine;2-chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo(b,e)(1,4)diazepine hydrochloride

Chemical Property of 2-Chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo(b,e)(1,4)diazepine

Chemical Property:

• Vapor Pressure: 1.62E-09mmHg at 25°C
• Boiling Point: 483.8°C at 760 mmHg
• Flash Point: 246.4°C
• PSA: 30.87000
• Density: 1.31g/cm³
• LogP: 3.17210
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 326.1298243
• Heavy Atom Count: 23
• Complexity: 446

Purity/Quality:

99% ^*data from raw suppliers

ISOCLOZAPINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1CCN(CC1)C2=NC3=CC=CC=C3NC4=C2C=C(C=C4)Cl

Technology Process of 2-Chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo(b,e)(1,4)diazepine

There total 9 articles about 2-Chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo(b,e)(1,4)diazepine 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: 80.0%

1-methyl-piperazine (109-01-3) + 2?chloro?5H?dibenzo[b,e][1,4]diazepin?11(10H)?one (82096-44-4) → 8-chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo[b,e][1,4]diazepine (1977-08-8)

Guidance literature:

With titanium tetrachloride;

DOI:10.1016/j.bmcl.2006.06.034

Reference yield: 33.0%

→ 8-chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo[b,e][1,4]diazepine (1977-08-8)

Guidance literature:

With trichlorophosphate; In N,N-dimethyl-aniline; at 130 ℃; for 12h; Inert atmosphere;

In N,N-dimethyl-aniline; for 12h;

Reference yield:

2-nitrophenyl bromide (577-19-5) → 8-chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo[b,e][1,4]diazepine (1977-08-8)

Guidance literature:

Multi-step reaction with 4 steps

1: 100 percent / Cu; K₂CO₃ / pentan-1-ol / 150 °C

2: Na₂S₂O₄

3: o-xylene

4: 80 percent / TiCl₄

With sodium dithionite; titanium tetrachloride; copper; potassium carbonate; In pentan-1-ol; o-xylene; 1: Ullman coupling;

DOI:10.1016/j.bmcl.2006.06.034

upstream raw materials:

1-methyl-piperazine

2?chloro?5H?dibenzo[b,e][1,4]diazepin?11(10H)?one

2-nitrophenyl bromide

N-(o-aminophenyl)-5-chloroanthranilic acid