6-(4-methylphenyl)pyridine-2-carboxylic acid

• ChemBase ID: 811509
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: n1c(cccc1c1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C13H11NO2/c1-9-5-7-10(8-6-9)11-3-2-4-12(14-11)13(15)16/h2-8H,1H3,(H,15,16)
• InChIKey: WEXUERZPCHAIKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methylphenyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(4-methylphenyl)pyridine-2-carboxylic acid
• Synonyms: 6-(4-METHYLPHENYL)PYRIDINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 86696-72-2

CALCULATED PROPERTIES

• Acid pKa: 0.95080686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4305307
• LogD (pH = 7.4): 0.03438961
• Log P: 2.0550594
• Molar Refractivity: 60.5907 cm^3
• Polarizability: 24.48883 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%