[Methyl(2-oxocyclohexyl)amino]acetonitrile

Base Information

• Chemical Name: [Methyl(2-oxocyclohexyl)amino]acetonitrile
• CAS No.: 83196-13-8
• Molecular Formula: C9H14N2O
• Molecular Weight: 166.223
• DSSTox Substance ID: DTXSID90575070

Synonyms:83196-13-8;[Methyl(2-oxocyclohexyl)amino]acetonitrile;DTXSID90575070

Chemical Property of [Methyl(2-oxocyclohexyl)amino]acetonitrile

Chemical Property:

• XLogP3: 0.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 166.110613074
• Heavy Atom Count: 12
• Complexity: 216

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(CC#N)C1CCCCC1=O

Technology Process of [Methyl(2-oxocyclohexyl)amino]acetonitrile

There total 4 articles about [Methyl(2-oxocyclohexyl)amino]acetonitrile 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: 88.0%

trans-2-cyclohexanol (83196-12-7) → 2-cyclohexanone (83196-13-8)

Guidance literature:

With oxalyl dichloride; dimethyl sulfoxide;

DOI:10.1021/jo00168a006

Reference yield: 88.0%

[((1R,2R)-2-Hydroxy-cyclohexyl)-methyl-amino]-acetonitrile (83196-12-7) → [Methyl-((R)-2-oxo-cyclohexyl)-amino]-acetonitrile (83196-13-8)

Guidance literature:

Swern condition;

DOI:10.1016/S0040-4039(00)87446-8

Reference yield:

rac-trans-2-methylamino-cyclohexanol (20431-81-6) → 2-cyclohexanone (83196-13-8)

Guidance literature:

Multi-step reaction with 2 steps

2: 88 percent / Me₂SO, oxalyl chloride

With oxalyl dichloride; dimethyl sulfoxide;

DOI:10.1021/jo00168a006

upstream raw materials:

trans-2-cyclohexanol

rac-trans-2-methylamino-cyclohexanol

[((1R,2R)-2-Hydroxy-cyclohexyl)-methyl-amino]-acetonitrile

(1R,2R)-trans-2-(N-methyl)amino-1-cyclohexanol

Downstream raw materials:

cis-2--1-(1-phenylethenyl)cyclohexanol

{[(1R,2R)-2-Hydroxy-2-(1-phenyl-vinyl)-cyclohexyl]-methyl-amino}-acetonitrile

cis-3a-phenyl-4-oxo-decahydrocycloheptapyrrole

1-Methyl-cis-3a-phenyl-4-oxodecahydrocycloheptapyrrole

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