5-(4-Cyanophenyl)nicotinic acid

Base Information

• Chemical Name: 5-(4-Cyanophenyl)nicotinic acid
• CAS No.: 845885-80-5
• Molecular Formula: C₁₃H₈N₂O₂
• Molecular Weight: 224.219
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID40383263
• Wikidata: Q82174927
• Mol file: 845885-80-5.mol

Synonyms:5-(4-Cyanophenyl)nicotinic acid;845885-80-5;5-(4-cyanophenyl)pyridine-3-carboxylic Acid;5-(4-Cyanophenyl)nicotinicacid;DTXSID40383263;MFCD05865111;AKOS004113080;BB 0223916;FT-0744305;F88143;A840866

Chemical Property of 5-(4-Cyanophenyl)nicotinic acid

Chemical Property:

• PSA: 73.98000
• LogP: 2.31848
• Storage Temp.: 2-8°C
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 224.058577502
• Heavy Atom Count: 17
• Complexity: 326

Purity/Quality:

97% ^*data from raw suppliers

5-(4-Cyanophenyl)nicotinicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C#N)C2=CC(=CN=C2)C(=O)O

Technology Process of 5-(4-Cyanophenyl)nicotinic acid

There total 1 articles about 5-(4-Cyanophenyl)nicotinic 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:

ethyl 5-(4-cyanophenyl)nicotinate (1258269-06-5) → C13H8N2O2 (845885-80-5)

Guidance literature:

With water; lithium hydroxide; In 1,4-dioxane; at 23 ℃;

DOI:10.1016/j.bmcl.2010.08.121

Reference yield:

C13H8N2O2 (845885-80-5) + 3,5-dimethylaminoaniline (108-69-0) → C21H17N3O (1258268-84-6)

Guidance literature:

With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In N,N-dimethyl-formamide; at 23 ℃;

DOI:10.1016/j.bmcl.2010.08.121

upstream raw materials:

ethyl 5-(4-cyanophenyl)nicotinate

Downstream raw materials:

C₂₁H₁₇N₃O