3-cyano-6-phenylpyridine-2-carboxylic acid

• ChemBase ID: 50985
• Molecular Formular: C13H8N2O2
• Molecular Mass: 224.21482
• Monoisotopic Mass: 224.05857751
• SMILES: n1c(C(=O)O)c(C#N)ccc1c1ccccc1
• Canonical SMILES: N#Cc1ccc(nc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C13H8N2O2/c14-8-10-6-7-11(15-12(10)13(16)17)9-4-2-1-3-5-9/h1-7H,(H,16,17)
• InChIKey: SLTHPOFIRVAKIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-6-phenylpyridine-2-carboxylic acid
• IUPAC Traditional name: 3-cyano-6-phenylpyridine-2-carboxylic acid
• Synonyms: 3-Cyano-6-phenyl-2-pyridinecarboxylic acid

Database IDs

• MDL Number: MFCD14584810
• PubChem SID: 162055748
• PubChem CID: 50853170

CALCULATED PROPERTIES

• Acid pKa: 3.1882484
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38944212
• LogD (pH = 7.4): -0.7611903
• Log P: 2.6881785
• Molar Refractivity: 61.2711 cm^3
• Polarizability: 24.546148 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 (dec) °C; 173°CC(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%