1-(3-Cyanophenyl)piperazine

Base Information

• Chemical Name: 1-(3-Cyanophenyl)piperazine
• CAS No.: 178928-58-0
• Molecular Formula: C11H13N3
• Molecular Weight: 187.244
• Hs Code.: 2933599090
• European Community (EC) Number: 674-701-0
• DSSTox Substance ID: DTXSID80467213
• Nikkaji Number: J1.197.733B
• Wikidata: Q82294024
• ChEMBL ID: CHEMBL4099491
• Mol file: 178928-58-0.mol

Synonyms:1-(3-Cyanophenyl)piperazine;178928-58-0;3-(piperazin-1-yl)benzonitrile;3-piperazin-1-ylbenzonitrile;Benzonitrile, 3-(1-piperazinyl)-;3-piperazinobenzonitrile;CHEMBL4099491;MFCD06796181;3-(1-piperazinyl)benzonitrile;3-cyano phenylpiperazine;3-cyanophenyl piperazine;1-(3cyanophenyl)-piperazine;SCHEMBL249732;3-piperazin-1-yl-benzonitrile;DTXSID80467213;LJUHEEFEADORHV-UHFFFAOYSA-N;AB4046;BDBM50267214;AKOS009128713;FS-2101;SY007187;CS-0067922;FT-0646961;EN300-27825;A812408;W-206259;Z247612578

Chemical Property of 1-(3-Cyanophenyl)piperazine

Chemical Property:

• Vapor Pressure: 1.66E-05mmHg at 25°C
• Refractive Index: 1.602
• Boiling Point: 364.7 °C at 760 mmHg
• Flash Point: 174.3 °C
• PSA: 39.06000
• Density: 1.16 g/cm³
• LogP: 1.36168
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 187.110947427
• Heavy Atom Count: 14
• Complexity: 224

Purity/Quality:

97% ^*data from raw suppliers

1-(3-Cyanophenyl)piperazine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCN1)C2=CC=CC(=C2)C#N

Technology Process of 1-(3-Cyanophenyl)piperazine

There total 9 articles about 1-(3-Cyanophenyl)piperazine 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: 68.0%

piperazine (110-85-0) + m-Fluorobenzonitrile (403-54-3) → 3-(piperazin-1-yl)benzonitrile (178928-58-0)

Guidance literature:

In dimethyl sulfoxide; at 100 ℃; for 60h;

DOI:10.1016/S0040-4020(99)00818-2

Reference yield: 63.0%

piperazine (110-85-0) + 3-cyanobromobenzene (6952-59-6) → 3-(piperazin-1-yl)benzonitrile (178928-58-0)

Guidance literature:

With sodium t-butanolate; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; In toluene; at 80 ℃; for 2h; Inert atmosphere;

Reference yield: 58.0%

1,1-dimethylethyl 4-(3-cyanophenyl)piperazine-1-carboxylate (807624-20-0) → 3-(piperazin-1-yl)benzonitrile (178928-58-0)

Guidance literature:

1,1-dimethylethyl 4-(3-cyanophenyl)piperazine-1-carboxylate; With Amberlyst(R) 15; In dichloromethane; at 20 ℃;

With ammonium hydroxide; In methanol; at 20 ℃; for 1.5h;

DOI:10.1016/j.tetlet.2006.02.047

upstream raw materials:

piperazine

m-Fluorobenzonitrile

bis-(2-chloroethyl)amine hydrochloride

m-cyanoaniline

Downstream raw materials:

3-{4-[3-(5-methyl-1-pyrimidin-2-yl-1H-pyrazol-4-yl)-3-oxo-propyl]-piperazin-1-yl}-benzonitrile

N-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]benzo[b]furan-2-carboxamide

N-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]3,4-dihydropyrazino[1,2-a]indol-1(2H)-one