3-cyano-4-phenylpyridine-2-carboxylic acid

• ChemBase ID: 112997
• Molecular Formular: C13H8N2O2
• Molecular Mass: 224.21482
• Monoisotopic Mass: 224.05857751
• SMILES: c1(c(C(=O)O)nccc1c1ccccc1)C#N
• Canonical SMILES: N#Cc1c(ccnc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C13H8N2O2/c14-8-11-10(9-4-2-1-3-5-9)6-7-15-12(11)13(16)17/h1-7H,(H,16,17)
• InChIKey: WTYDFXYNGZNGEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-4-phenylpyridine-2-carboxylic acid
• IUPAC Traditional name: 3-cyano-4-phenylpyridine-2-carboxylic acid
• Synonyms: 3-cyano-4-phenylpyridine-2-carboxylic acid

Database IDs

• CAS Number: 133609-28-6
• PubChem SID: 162097915
• PubChem CID: 14825888

CALCULATED PROPERTIES

• Acid pKa: 3.3155107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0041344054
• LogD (pH = 7.4): -1.146824
• Log P: 2.302328
• Molar Refractivity: 61.6431 cm^3
• Polarizability: 24.54658 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 (dec) °C

Product Information

• Purity: >97%