3-Oxo-3-(pyridin-2-YL)propanenitrile

Base Information

• Chemical Name: 3-Oxo-3-(pyridin-2-YL)propanenitrile
• CAS No.: 54123-21-6
• Molecular Formula: C8H6N2O
• Molecular Weight: 146.148
• Hs Code.: 2933399090
• European Community (EC) Number: 827-597-8
• DSSTox Substance ID: DTXSID50468737
• Nikkaji Number: J2.293.540B
• Wikidata: Q72499150
• Mol file: 54123-21-6.mol

Synonyms:54123-21-6;3-Oxo-3-(2-pyridinyl)propanenitrile;3-OXO-3-(PYRIDIN-2-YL)PROPANENITRILE;3-oxo-3-pyridin-2-ylpropanenitrile;3-oxo-3-pyridin-2-yl-propionitrile;3-oxo-3-(2-pyridyl)propanenitrile;3-(2-Pyridyl)-3-oxopropanenitrile;MFCD06656806;2-Cyanacetylpyridin;SCHEMBL922372;ss--Oxo-2-pyridinepropanenitrile;DTXSID50468737;POACVIKYJGGGPA-UHFFFAOYSA-N;3-Oxo-3-(pyridin-2-yl)propionitrile;AKOS005072307;CS-W001589;DA-0848;SB37584;AC-27432;AM807095;SY030642;A7870;BB 0260250;FT-0604228;EN300-134227;J-513004;Z1201623569;3-oxo-3-(pyridin-2-yl)propanenitrile;3-Oxo-3-(2-pyridyl)propanenitrile

Chemical Property of 3-Oxo-3-(pyridin-2-YL)propanenitrile

Chemical Property:

• Vapor Pressure: 0.001mmHg at 25°C
• Melting Point: 97-99°C
• Refractive Index: 1.54
• Boiling Point: 1.178 g/cm³
• PKA: 6.05±0.10(Predicted)
• Flash Point: 142.919 °C
• PSA: 53.75000
• Density: 1.178 g/cm³
• LogP: 1.17798
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 0.7
• 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:

98%min ^*data from raw suppliers

3-Oxo-3-(pyridin-2-yl)propanenitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Oxo-3-(pyridin-2-YL)propanenitrile

There total 6 articles about 3-Oxo-3-(pyridin-2-YL)propanenitrile 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: 87.0%

methyl pyridine-2-carboxylate (2459-07-6,260998-83-2) + acetonitrile (75-05-8,26809-02-9) → 3-(pyridine-2-yl)-3-oxopropanenitrile (54123-21-6)

Guidance literature:

With sodium hexamethyldisilazane; In tetrahydrofuran; at 0 - 20 ℃; for 2.5h;

Reference yield: 69.0%

→ 3-(pyridine-2-yl)-3-oxopropanenitrile (54123-21-6)

Guidance literature:

Reference yield: 68.0%

ethyl-2-picolinate (2524-52-9,1228273-66-2) + acetonitrile (75-05-8,26809-02-9) → 3-(pyridine-2-yl)-3-oxopropanenitrile (54123-21-6)

Guidance literature:

ethyl-2-picolinate; acetonitrile; With sodium hydride; In toluene; at 65 ℃; for 48h;

With hydrogenchloride;

DOI:10.1016/j.tetlet.2006.02.053

upstream raw materials:

ethyl-2-picolinate

acetonitrile

2-Picolinic acid

trimethylsilyl cyanide

Downstream raw materials:

3{5}-amino-5{3}-(pyrid-2-yl)-1H-pyrazole

1-(2-chlorophenyl)-3-(pyridin-2-yl)-1H-pyrazol-5-amine

N-[1-(2-chlorophenyl)-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-4-fluorobenzamide

1-(2-chlorophenyl)-N,N-bis [(4-fluorophenyl)methyl]-3-(pyridin-2-yl)-1H-pyrazol-5-amine

Refernces

• 1、 -. "5- OR 7-AZAINDAZOLES AS BETA-LACTAMASE INHIBITORS". Page/Page column 41; 42; 43. . Retrieved 2020/09/19.
• 2、 -. "MULTISUBSTITUTED AROMATIC COMPOUNDS AS INHIBITORS OF THROMBIN". Paragraph 0406-0408. . Retrieved 2017/12/07.