3-Oxo-3-pyridin-3-yl-propionitrile

Base Information

• Chemical Name: 3-Oxo-3-pyridin-3-yl-propionitrile
• CAS No.: 30510-18-0
• Molecular Formula: C8H6N2O
• Molecular Weight: 146.148
• Hs Code.: 2933399990
• European Community (EC) Number: 689-060-2
• DSSTox Substance ID: DTXSID40577589
• Wikidata: Q72499148
• Mol file: 30510-18-0.mol

Synonyms:30510-18-0;3-oxo-3-pyridin-3-yl-propionitrile;3-Oxo-3-(3-pyridinyl)propanenitrile;3-Oxo-3-pyridin-3-ylpropanenitrile;3-oxo-3-(3-pyridyl)propanenitrile;3-OXO-3-(PYRIDIN-3-YL)PROPANENITRILE;MFCD08282797;3-Oxo-3-(pyridin-3-yl)propionitrile;3-Pyridinepropanenitrile, beta-oxo-;Beta-oxo-3-Pyridinepropanenitrile;SCHEMBL137583;DTXSID40577589;MDNYQXMCDAKSIW-UHFFFAOYSA-N;3-oxo-3-pyridin-3-ylpropane nitrile;AKOS005072279;3-Pyridinepropanenitrile, .beta.-oxo-;CS-W003507;DA-0820;SB36488;SY019571;A5600;AM20070223;EN300-134230;J-513005;Z381220942;3-oxo-3-(pyridin-3-yl)propanenitrile;3-Oxo-3-(3-pyridyl)propanenitrile

Chemical Property of 3-Oxo-3-pyridin-3-yl-propionitrile

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 79-81°C
• Refractive Index: 1.54
• Boiling Point: 344.254 °C at 760 mmHg
• PKA: 6.46±0.10(Predicted)
• Flash Point: 161.999 °C
• PSA: 53.75000
• Density: 1.178 g/cm³
• LogP: 1.17798
• Storage Temp.: Inert atmosphere,Store in freezer, under -20°C
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 146.048012819
• Heavy Atom Count: 11
• Complexity: 192

Purity/Quality:

97% ^*data from raw suppliers

3-Oxo-3-pyridin-3-ylPropionitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CN=C1)C(=O)CC#N

Technology Process of 3-Oxo-3-pyridin-3-yl-propionitrile

There total 7 articles about 3-Oxo-3-pyridin-3-yl-propionitrile 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%

methyl 3-pyridinecarboxylate (93-60-7) + acetonitrile (75-05-8,26809-02-9) → nicotinoylacetonitrile (30510-18-0)

Guidance literature:

methyl 3-pyridinecarboxylate; With sodium hydride; In toluene; at 0 ℃; for 0.5h;

acetonitrile; In toluene; for 72h; Reflux;

Reference yield: 27.0%

3-pyridinecarboxylic acid ethyl ester (614-18-6) + acetonitrile (75-05-8,26809-02-9) → nicotinoylacetonitrile (30510-18-0)

Guidance literature:

With sodium hydride; In tetrahydrofuran; acetonitrile; at 0 - 20 ℃;

Reference yield:

sodium salt of β-oxo-β-(3-pyridyl)propionitrile + para-fluorophenyl isocyanate (1195-45-5) → α-Cyano-p-fluoro-β-oxo-β-(3-pyridyl)propionanilide + nicotinoylacetonitrile (30510-18-0)

Guidance literature:

With sodium hydroxide; In water; dimethyl sulfoxide;

upstream raw materials:

3-pyridinecarboxylic acid ethyl ester

acetonitrile

para-fluorophenyl isocyanate

nicotinoyl imidazolide

Downstream raw materials:

3-(pyridin-3-yl)-1 H-pyrazol-5-amine

4-(4-methoxyphenyl)-1-phenyl-3,6-di(pyridin-3-yl)-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile

4-(4-methoxyphenyl)-1-phenyl-3-(pyridin-3-yl)-6-p-tolyl-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile

6-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-phenyl-3-(pyridin-3-yl)-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile