2-methyl-4-phenylpyridine-3-carboxylic acid

• ChemBase ID: 309637
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: c1(c(c2ccccc2)ccnc1C)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C13H11NO2/c1-9-12(13(15)16)11(7-8-14-9)10-5-3-2-4-6-10/h2-8H,1H3,(H,15,16)
• InChIKey: FSMZYQNQFJDUJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1256643-39-6
• MDL Number: MFCD18381942

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45055124
• LogD (pH = 7.4): -0.74673414
• Log P: 0.5743689
• Molar Refractivity: 60.885 cm^3
• Polarizability: 24.485798 Å^3
• Polar Surface Area: 50.19 Å^2