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

• ChemBase ID: 290850
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: O=C(O)c1ccnc(c2ccccc2C)c1
• Canonical SMILES: Cc1ccccc1c1nccc(c1)C(=O)O
• InChI: InChI=1S/C13H11NO2/c1-9-4-2-3-5-11(9)12-8-10(13(15)16)6-7-14-12/h2-8H,1H3,(H,15,16)
• InChIKey: YIYGNARQGCKWTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenyl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-methylphenyl)pyridine-4-carboxylic acid
• Synonyms: 2-(o-Tolyl)isonicotinic acid

Database IDs

• CAS Number: 883528-31-2
• PubChem SID: 180676381
• PubChem CID: 50999395

CALCULATED PROPERTIES

• Acid pKa: 3.6139724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0571356
• LogD (pH = 7.4): -0.38587123
• Log P: 2.9596534
• Molar Refractivity: 60.9627 cm^3
• Polarizability: 24.484003 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%