3-((4-Methylpiperazin-1-yl)methyl)benzonitrile

Base Information

• Chemical Name: 3-((4-Methylpiperazin-1-yl)methyl)benzonitrile
• CAS No.: 859850-90-1
• Molecular Formula: C13H17 N3
• Molecular Weight: 215.298
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID10428216
• Wikidata: Q82241015
• Mol file: 859850-90-1.mol

Synonyms:859850-90-1;3-((4-Methylpiperazin-1-yl)methyl)benzonitrile;3-[(4-methylpiperazin-1-yl)methyl]benzonitrile;SCHEMBL1482500;DTXSID10428216;NNYDAONDPGWBRI-UHFFFAOYSA-N;MFCD07772861;AKOS000188247;DS-3162;CS-0151069;FT-0708324;C76780;3-(4-methyl-piperazin-1-yl-methyl)-benzonitrile;3-(4-methyl-piperazin-1-ylmethyl)-benzonitrile;EN300-1196689;A863364

Chemical Property of 3-((4-Methylpiperazin-1-yl)methyl)benzonitrile

Chemical Property:

• Vapor Pressure: 0.00013mmHg at 25°C
• Refractive Index: 1.587
• Boiling Point: 334.2°C at 760 mmHg
• Flash Point: 139.4°C
• PSA: 30.27000
• Density: 1.11g/cm³
• LogP: 1.18148
• Storage Temp.: 2-8°C
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 215.142247555
• Heavy Atom Count: 16
• Complexity: 260

Purity/Quality:

98%min ^*data from raw suppliers

3-?((4-?Methylpiperazin-?1-?yl)?methyl)?benzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1CCN(CC1)CC2=CC(=CC=C2)C#N
• Uses: 3-?((4-?Methylpiperazin-?1-?yl)?methyl)?benzonitrile is involved in the preparation of N-Hydroxyphenylacrylamides and N-Hydroxypyridin-2-ylacrylamides as novel histone deacetylase inhibitors.

Technology Process of 3-((4-Methylpiperazin-1-yl)methyl)benzonitrile

There total 1 articles about 3-((4-Methylpiperazin-1-yl)methyl)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: 70.0%

1-methyl-piperazine (109-01-3) + 3-Cyanobenzaldehyde (24964-64-5) → 3-(4-methylpiperazin-1-ylmethyl)benzonitrile (859850-90-1)

Guidance literature:

1-methyl-piperazine; 3-Cyanobenzaldehyde; With sodium tris(acetoxy)borohydride; acetic acid; In dichloromethane; at 20 ℃;

With sodium carbonate; In dichloromethane; water;

Reference yield: 92.0%

3-(4-methylpiperazin-1-ylmethyl)benzonitrile (859850-90-1) + methylmagnesium bromide (75-16-1) → 1-[3-(4-methylpiperazin-1-ylmethyl)phenyl]ethanone (952282-01-8)

Guidance literature:

3-(4-methylpiperazin-1-ylmethyl)benzonitrile; methylmagnesium bromide; In diethyl ether; toluene; at 0 - 80 ℃;

With hydrogenchloride; water; In diethyl ether; toluene; at 0 ℃; for 1h;

With sodium hydroxide; In diethyl ether; water; toluene;

Reference yield:

3-(4-methylpiperazin-1-ylmethyl)benzonitrile (859850-90-1) → 3-(4-methyl-piperazin-1-ylmethyl)-benzylamine (515162-19-3)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 - 20 ℃; for 2h;

upstream raw materials:

1-methyl-piperazine

3-Cyanobenzaldehyde

Downstream raw materials:

1-[3-(4-methylpiperazin-1-ylmethyl)phenyl]ethanone

3-(4-methyl-piperazin-1-ylmethyl)-benzylamine

tert-butyl (E)-3-(6-{(E)-3-[3-(4-methyl-piperazin-1-yl-methyl)-phenyl]-3-oxo-propenyl}-pyridin-2-yl)-acrylate

Refernces

• 1、 -. "A new class of histone deacetylase inhibitors". Page/Page column 13. . Retrieved 2009/04/23.
• 2、 -. "NOVEL MCHR1 ANTAGONISTS AND THEIR USE FOR THE TREATMENT OF MCHR1 MEDIATED CONDITIONS AND DISORDERS". Page/Page column 25-26. . Retrieved 2010/11/25.