4-(4-Pyridin-3-ylmethylpiperazin-1-yl)benzonitrile

Base Information

• Chemical Name: 4-(4-Pyridin-3-ylmethylpiperazin-1-yl)benzonitrile
• CAS No.: 617691-08-4
• Molecular Formula: C17H18N4
• Molecular Weight: 278.357
• DSSTox Substance ID: DTXSID00463499
• Wikidata: Q82288394
• Mol file: 617691-08-4.mol

Synonyms:4-(4-Pyridin-3-ylmethylpiperazin-1-yl)benzonitrile;617691-08-4;SCHEMBL3919449;DTXSID00463499;XXRQQMLMIYTZIW-UHFFFAOYSA-N

Chemical Property of 4-(4-Pyridin-3-ylmethylpiperazin-1-yl)benzonitrile

Chemical Property:

• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 278.153146591
• Heavy Atom Count: 21
• Complexity: 358

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCN1CC2=CN=CC=C2)C3=CC=C(C=C3)C#N

Technology Process of 4-(4-Pyridin-3-ylmethylpiperazin-1-yl)benzonitrile

There total 1 articles about 4-(4-Pyridin-3-ylmethylpiperazin-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: 38.0%

4-fluorobenzonitrile (1194-02-1,143234-87-1) + 1-(pyridin-3-ylmethyl)piperazine (39244-80-9) → 4-(4-pyridin-3-ylmethylpiperazin-1-yl)benzonitrile (617691-08-4)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 80 ℃;

DOI:10.1021/jm030377q

Reference yield:

4-(4-pyridin-3-ylmethylpiperazin-1-yl)benzonitrile (617691-08-4) → 4-(4-pyridin-3-ylmethyl-piperazin-1-yl)-benzoic acid (1018631-63-4)

Guidance literature:

With hydrogenchloride; at 80 ℃;

DOI:10.1021/jm030377q

Reference yield:

4-(4-pyridin-3-ylmethylpiperazin-1-yl)benzonitrile (617691-08-4) → N-[4-(2-hydroxycarbamoyl-vinyl)-benzyl]-4-(4-pyridin-3-ylmethyl-piperazin-1-yl)-benzamide

Guidance literature:

Multi-step reaction with 3 steps

1: aq. HCl / 80 °C

2: 84 percent / DMAP; EDC; 1-hydroxybenzotriazole / pyridine / 20 °C

3: 46 percent / NH₂OH / methanol / 20 °C

With hydrogenchloride; dmap; hydroxylamine; benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; pyridine; In methanol;

DOI:10.1021/jm030377q

upstream raw materials:

4-fluorobenzonitrile

1-(pyridin-3-ylmethyl)piperazine

Downstream raw materials:

4-(4-pyridin-3-ylmethyl-piperazin-1-yl)-benzoic acid

3-(4-{[4-(4-pyridin-3-ylmethylpiperazin-1-yl)benzoylamino]methyl}phenyl)acrylic acid ethyl ester