4-Cyanonicotinic acid

Base Information

• Chemical Name: 4-Cyanonicotinic acid
• CAS No.: 827616-51-3
• Molecular Formula: C₇H₄N₂O₂
• Molecular Weight: 148.121
• Hs Code.: 2933399090
• European Community (EC) Number: 846-754-1
• DSSTox Substance ID: DTXSID80479396
• Nikkaji Number: J2.121.241E
• Wikidata: Q72459098
• Mol file: 827616-51-3.mol

Synonyms:4-Cyanonicotinic acid;827616-51-3;4-Cyanopyridine-3-carboxylic acid;4-Cyano-3-pyridinecarboxylic acid;MFCD18256027;4-Cyanonicotinicacid;SCHEMBL4619119;DTXSID80479396;AMY39788;CIB61651;AKOS006385655;SB53139;AS-34249;SY026696;CS-0050878;FT-0753534;EN300-132107;A864349;Z1205656042

Chemical Property of 4-Cyanonicotinic acid

Chemical Property:

• PSA: 73.98000
• LogP: 0.65148
• Storage Temp.: 2-8°C
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 148.027277375
• Heavy Atom Count: 11
• Complexity: 206

Purity/Quality:

99% ^*data from raw suppliers

4-cyanopyridine-3-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CN=CC(=C1C#N)C(=O)O

Technology Process of 4-Cyanonicotinic acid

There total 2 articles about 4-Cyanonicotinic acid 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: 41.0%

carbon dioxide (124-38-9,18923-20-1) + C15H21LiN3(1-)*Li(1+) → 4-cyanoisonicotinic acid (827616-51-3)

Guidance literature:

In tetrahydrofuran; at -80 ℃; for 0.75h;

DOI:10.1016/j.tetlet.2004.11.021

Reference yield:

pyridine-4-carbonitrile (100-48-1) → 4-cyanoisonicotinic acid (827616-51-3)

Guidance literature:

Multi-step reaction with 2 steps

1: tetrahydrofuran / 0.75 h / -80 °C

2: 41 percent / tetrahydrofuran / 0.75 h / -80 °C

In tetrahydrofuran;

DOI:10.1016/j.tetlet.2004.11.021

upstream raw materials:

carbon dioxide

pyridine-4-carbonitrile

Refernces