4-(4-METHYL-1,4-DIAZEPAN-1-YL)BENZONITRILE 97

Base Information

• Chemical Name: 4-(4-METHYL-1,4-DIAZEPAN-1-YL)BENZONITRILE 97
• CAS No.: 166438-80-8
• Molecular Formula: C13H17 N3
• Molecular Weight: 215.298
• Mol file: 166438-80-8.mol

Synonyms:4-(4-Methyl-1,4-diazepan-1-yl)benzonitrile

Chemical Property of 4-(4-METHYL-1,4-DIAZEPAN-1-YL)BENZONITRILE 97

Chemical Property:

• Vapor Pressure: 1.03E-05mmHg at 25°C
• Melting Point: 92.5-94.5
• Boiling Point: 371.5°Cat760mmHg
• PKA: 8.96±0.10(Predicted)
• Flash Point: 162°C
• PSA: 30.27000
• Density: 1.11g/cm³
• LogP: 1.70308

Purity/Quality:

98%min ^*data from raw suppliers

4-(4-methylperhydro-1,4-diazepin-1-yl)benzonitrile ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C

MSDS Files:

SDS file from LookChem

Useful:

Technology Process of 4-(4-METHYL-1,4-DIAZEPAN-1-YL)BENZONITRILE 97

There total 2 articles about 4-(4-METHYL-1,4-DIAZEPAN-1-YL)BENZONITRILE 97 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: 61.0%

1-Methylhomopiperazine (4318-37-0) + 4-iodobenzonitrile (3058-39-7) → 4-(4-Methyl-1,4-diazepan-1-yl)benzonitrile (166438-80-8)

Guidance literature:

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; sodium t-butanolate; In tetrahydrofuran; for 1h; Reflux; Inert atmosphere;

Reference yield:

1-Methylhomopiperazine (4318-37-0) + 4-fluorobenzonitrile (1194-02-1,143234-87-1) → 4-(4-Methyl-1,4-diazepan-1-yl)benzonitrile (166438-80-8)

Guidance literature:

With potassium carbonate; In dimethyl sulfoxide;

Reference yield: 98.0%

4-(4-Methyl-1,4-diazepan-1-yl)benzonitrile (166438-80-8) → 4-(4-methyl-1,4-diazepan-1-yl)benzoic acid (730933-25-2)

Guidance literature:

With sodium hydroxide; for 40h; Heating;

DOI:10.1016/j.bmc.2004.11.005

upstream raw materials:

1-Methylhomopiperazine

4-fluorobenzonitrile

4-iodobenzonitrile

Downstream raw materials:

4-(4-methyl-1,4-diazepan-1-yl)benzoic acid

N-(2-aminophenyl)-4-(4-methyl-1,4-diazepan-1-yl)benzamide

N-{2-[(3-cyanophenoxy)methyl]phenyl}-4-(4-methyl-1,4-diazepan-1-yl)benzamide

N-{2-[(3-cyanobenzyl)oxy]phenyl}-4-(4-methyl-1,4-diazepan-1-yl)benzamide

Refernces

• 1、 -. "Hydrazinocarbonyl-thieno[2,3-C]pyrazoles, Process for Preparing Them, Compositions Containing Them and Use Thereof". Page/Page column 41-42. . Retrieved 2008/12/06.