4-(4-Oxopiperidin-1-yl)benzonitrile

Base Information

• Chemical Name: 4-(4-Oxopiperidin-1-yl)benzonitrile
• CAS No.: 79421-46-8
• Molecular Formula: C12H12N2O
• Molecular Weight: 200.24
• DSSTox Substance ID: DTXSID201301627
• Mol file: 79421-46-8.mol

Synonyms:4-(4-oxopiperidin-1-yl)benzonitrile;79421-46-8;4-(4-Oxo-piperidin-1-yl)-benzonitrile;4-(4-oxo-1-piperidinyl)benzonitrile;SCHEMBL376491;1-(4-cyanophenyl)-4-piperidone;N-(4-Cyanophenyl)-4-piperidone;RJWQDPGTDSRETR-UHFFFAOYSA-N;DTXSID201301627;1-(4-Cyanophenyl)-4-piperidinone;MFCD11038443;1-(4'-cyanophenyl)-4-oxopiperidine;AKOS000217968;BB 0248038;CS-0455858;FT-0769764;EN300-206849;A1-21423;Z331871096

Chemical Property of 4-(4-Oxopiperidin-1-yl)benzonitrile

Chemical Property:

• PSA: 44.10000
• LogP: 1.79258
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 200.094963011
• Heavy Atom Count: 15
• Complexity: 273

Purity/Quality:

97% ^*data from raw suppliers

4-(4-oxopiperidin-1-yl)benzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1CN(CCC1=O)C2=CC=C(C=C2)C#N

Technology Process of 4-(4-Oxopiperidin-1-yl)benzonitrile

There total 10 articles about 4-(4-Oxopiperidin-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: 93.0%

4-(1,4-dioxa-8-aza-spiro[4.5]dec-8-yl)-benzonitrile (79421-39-9) → 4-(4-oxo-piperidin-1-yl)-benzonitrile (79421-46-8)

Guidance literature:

With sulfuric acid; In tetrahydrofuran; for 96h; Ambient temperature;

DOI:10.1055/s-1981-29539

Reference yield: 79.0%

N-(4-cyanophenyl)-4-hydroxypiperidine (79421-43-5) → 4-(4-oxo-piperidin-1-yl)-benzonitrile (79421-46-8)

Guidance literature:

With pyridine; dicyclohexyl-carbodiimide; trifluoroacetic acid; In dichloromethane; dimethyl sulfoxide;

DOI:10.1016/0960-894X(96)00373-3

Reference yield: 35.0%

4-fluorobenzonitrile (1194-02-1,143234-87-1) + 4-piperidone hydrochloride (41979-39-9) → 4-(4-oxo-piperidin-1-yl)-benzonitrile (79421-46-8)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 130 ℃; for 12h;

upstream raw materials:

4-fluorobenzonitrile

4-piperidone hydrochloride

N-(4-cyanophenyl)-4-hydroxypiperidine

4-(1,4-dioxa-8-aza-spiro[4.5]dec-8-yl)-benzonitrile

Downstream raw materials:

C₂₃H₂₂N₄

4-(4-benzyl-4-hydroxy-1-piperidinyl)benzonitrile

4-(4-(4-fluorobenzylidene)-1-piperidinyl)benzonitrile

4-(10-chloro-3,4-dihydrobenzo[b][1,6]-naphthyridin-2(1H)-yl)benzoic acid ethyl ester

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