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

• ChemBase ID: 811507
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: OC(=O)c1cccc(n1)c1c(cccc1)C
• Canonical SMILES: Cc1ccccc1c1cccc(n1)C(=O)O
• InChI: InChI=1S/C13H11NO2/c1-9-5-2-3-6-10(9)11-7-4-8-12(14-11)13(15)16/h2-8H,1H3,(H,15,16)
• InChIKey: XWXIZKKZMJFOMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 887983-38-2

CALCULATED PROPERTIES

• Acid pKa: 0.9310981
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4515275
• LogD (pH = 7.4): 0.02365017
• Log P: 2.3008757
• Molar Refractivity: 60.5907 cm^3
• Polarizability: 24.489748 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%