2-methyl-6-phenylpyridine-3-carboxylic acid

• ChemBase ID: 251933
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: c1(c(nc(cc1)c1ccccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(nc1C)c1ccccc1
• InChI: InChI=1S/C13H11NO2/c1-9-11(13(15)16)7-8-12(14-9)10-5-3-2-4-6-10/h2-8H,1H3,(H,15,16)
• InChIKey: XFJZPGWVRLQCHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-phenylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-6-phenylpyridine-3-carboxylic acid
• Synonyms: 2-methyl-6-phenylnicotinic acid

Database IDs

• CAS Number: 66416-49-7
• MDL Number: MFCD05739390
• PubChem SID: 164307843
• PubChem CID: 822960

CALCULATED PROPERTIES

• Acid pKa: 2.1486082
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.592657
• LogD (pH = 7.4): -0.74426067
• Log P: 1.0666226
• Molar Refractivity: 60.513 cm^3
• Polarizability: 24.485655 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 3.096

Product Information

• Purity: 95%