5-(4-methylphenyl)pyridine-2-carboxylic acid

• ChemBase ID: 290851
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: O=C(O)c1ncc(c2ccc(C)cc2)cc1
• Canonical SMILES: Cc1ccc(cc1)c1ccc(nc1)C(=O)O
• InChI: InChI=1S/C13H11NO2/c1-9-2-4-10(5-3-9)11-6-7-12(13(15)16)14-8-11/h2-8H,1H3,(H,15,16)
• InChIKey: PYNSPFQIGYWYOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 5-(4-methylphenyl)pyridine-2-carboxylic acid
• Synonyms: 5-(p-Tolyl)picolinic acid

Database IDs

• CAS Number: 1225956-67-1
• PubChem SID: 180676382
• PubChem CID: 50998548

CALCULATED PROPERTIES

• Acid pKa: 1.0440255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1728195
• LogD (pH = 7.4): -0.2854324
• Log P: 1.7391578
• Molar Refractivity: 60.9627 cm^3
• Polarizability: 24.487562 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%