2-(4-Methylpiperazin-1-YL)benzonitrile

Base Information

• Chemical Name: 2-(4-Methylpiperazin-1-YL)benzonitrile
• CAS No.: 85803-63-0
• Molecular Formula: C12H15N3
• Molecular Weight: 201.271
• Hs Code.: 2933599090
• ChEMBL ID: CHEMBL4573389
• DSSTox Substance ID: DTXSID30516386
• Wikidata: Q82377784
• Mol file: 85803-63-0.mol

Synonyms:2-(4-METHYLPIPERAZIN-1-YL)BENZONITRILE;85803-63-0;MFCD09757581;Benzonitrile, 2-(4-methyl-1-piperazinyl)-;SCHEMBL2077261;CHEMBL4573389;DTXSID30516386;RTVRHYSRKFDTFA-UHFFFAOYSA-N;1-(2-cyanophenyl)-4-methylpiperazine;AKOS000260770;2-(4-methypiperazin-1-yl)benzonitrile;2-(4-Methyl-1-piperazinyl)benzonitrile;AS-31244;SY005970;2-(4-methyl-piperazin-1-yl)-benzonitrile;FT-0762004;EN300-304871;A863429;2-(4-Methyl-1-piperazinyl)benzonitrile, AldrichCPR

Chemical Property of 2-(4-Methylpiperazin-1-YL)benzonitrile

Chemical Property:

• Vapor Pressure: 6.66E-05mmHg at 25°C
• Boiling Point: 344.3°C at 760 mmHg
• PKA: 7.55±0.42(Predicted)
• Flash Point: 149.3°C
• PSA: 30.27000
• Density: 1.14g/cm³
• LogP: 1.31298
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 201.126597491
• Heavy Atom Count: 15
• Complexity: 247

Purity/Quality:

97% ^*data from raw suppliers

2-(4-METHYLPIPERAZIN-1-YL)BENZONITRILE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1CCN(CC1)C2=CC=CC=C2C#N

Technology Process of 2-(4-Methylpiperazin-1-YL)benzonitrile

There total 2 articles about 2-(4-Methylpiperazin-1-YL)benzonitrile 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: 66.0%

1-methyl-piperazine (109-01-3) + 2-fluorobenzonitrile (394-47-8) → 2-(4-methylpiperazin-1-yl)benzonitrile (85803-63-0)

Guidance literature:

With potassium carbonate; In dimethyl sulfoxide; at 100 ℃;

DOI:10.1021/jm901502p

Reference yield:

2-(4-methyl-piperazin-1-yl)-benzonitrile hydrochloride (952281-56-0) → 2-(4-methylpiperazin-1-yl)benzonitrile (85803-63-0)

Guidance literature:

With ammonia; In water;

Reference yield: 86.0%

methylmagnesium bromide (75-16-1) + 2-(4-methylpiperazin-1-yl)benzonitrile (85803-63-0) → 1-[2-(4-methylpiperazin-1-yl)phenyl]ethanone (56915-77-6)

Guidance literature:

In diethyl ether; toluene; at 0 - 80 ℃; Inert atmosphere;

DOI:10.1021/jm901502p

upstream raw materials:

1-methyl-piperazine

2-fluorobenzonitrile

2-(4-methyl-piperazin-1-yl)-benzonitrile hydrochloride

Downstream raw materials:

1-[2-(4-methylpiperazin-1-yl)phenyl]ethanone

(2-(4-methylpiperazin-1-yl)phenyl)methanamine