1-Methylpiperidine-4-carbonitrile

Base Information

• Chemical Name: 1-Methylpiperidine-4-carbonitrile
• CAS No.: 20691-92-3
• Molecular Formula: C7H12N2
• Molecular Weight: 124.186
• Hs Code.: 29333990
• DSSTox Substance ID: DTXSID70472715
• Wikidata: Q82301798
• Mol file: 20691-92-3.mol

Synonyms:1-methylpiperidine-4-carbonitrile;20691-92-3;1-Methyl-piperidine-4-carbonitrile;4-Piperidinecarbonitrile, 1-methyl-;4-Cyano-1-methyl-piperidine;MFCD06658487;4-cyano-1-methylpiperidine;4-Piperidinecarbonitrile,1-methyl-;1-Methylisonipecotonitrile;SCHEMBL178418;DTXSID70472715;1-Methyl-4-piperidinecarbonitrile;HNAKTMSXYZOSTP-UHFFFAOYSA-N;BCP21239;AB1539;AKOS009459105;SB35222;AS-44602;SY065519;A4495;CS-0105222;FT-0687957;EN300-316910;W-206545

Chemical Property of 1-Methylpiperidine-4-carbonitrile

Chemical Property:

• Vapor Pressure: 0.19mmHg at 25°C
• Refractive Index: 1.4615 (20℃)
• Boiling Point: 210.665 °C at 760 mmHg
• Flash Point: 79.381 °C
• PSA: 27.03000
• Density: 0.98 g/cm³
• LogP: 0.78968
• Storage Temp.: 2-8°C
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 124.100048391
• Heavy Atom Count: 9
• Complexity: 125

Purity/Quality:

97% ^*data from raw suppliers

1-Methyl-piperidine-4-carbonitrile ^*data from reagent suppliers

Safty Information:

• Statements: 23/24/25-33
• Safety Statements: 28-37-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1CCC(CC1)C#N

Technology Process of 1-Methylpiperidine-4-carbonitrile

There total 9 articles about 1-Methylpiperidine-4-carbonitrile 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: 91.0%

4-cyanopiperidine (4395-98-6) + formaldehyd (50-00-0,30525-89-4,61233-19-0) → 1-methylpiperidine-4-carbonitrile (20691-92-3)

Guidance literature:

With formic acid; In water; at 20 ℃; Reflux;

DOI:10.1021/jacs.1c09066

Reference yield: 52.0%

1-methylpiperidine-4-carboxamide (62718-28-9) → 1-methylpiperidine-4-carbonitrile (20691-92-3)

Guidance literature:

With thionyl chloride; In chloroform; for 20h; Heating;

DOI:10.1021/jm058198r

Reference yield:

4-carboxamidopiperidine (39546-32-2) → 1-methylpiperidine-4-carbonitrile (20691-92-3)

Guidance literature:

Multi-step reaction with 2 steps

1.1: methanol; H₂O / 3 h

1.2: 51 percent / H₂ / Raney nickel / H₂O / 3 h / 3102.89 Torr

2.1: 52 percent / SOCl₂ / CHCl₃ / 20 h / Heating

With thionyl chloride; In methanol; chloroform; water;

DOI:10.1021/jm058198r

upstream raw materials:

1-methylpiperidine-4-carboxamide

4-carboxamidopiperidine

4-pyridinecarboxylic acid, methyl ester

1-methyl-piperidine-4-carboxylic acid methyl ester