6-(3-methylphenyl)pyridine-2-carboxylic acid

• ChemBase ID: 811508
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: OC(=O)c1cccc(n1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C13H11NO2/c1-9-4-2-5-10(8-9)11-6-3-7-12(14-11)13(15)16/h2-8H,1H3,(H,15,16)
• InChIKey: DYGBYJRFXDQSGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-methylphenyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(3-methylphenyl)pyridine-2-carboxylic acid
• Synonyms: 6-(3-METHYLPHENYL)PICOLINIC ACID

Database IDs

• CAS Number: 887982-30-1

CALCULATED PROPERTIES

• Acid pKa: 0.94705373
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4364253
• LogD (pH = 7.4): 0.031157788
• Log P: 2.1126642
• Molar Refractivity: 60.5907 cm^3
• Polarizability: 24.489826 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%