5-(4-methylphenyl)pyridine-3-carboxylic acid

• ChemBase ID: 237602
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: c1(C(=O)O)cc(c2ccc(cc2)C)cnc1
• Canonical SMILES: Cc1ccc(cc1)c1cncc(c1)C(=O)O
• InChI: InChI=1S/C13H11NO2/c1-9-2-4-10(5-3-9)11-6-12(13(15)16)8-14-7-11/h2-8H,1H3,(H,15,16)
• InChIKey: VMJRUHLJFKPQHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(4-methylphenyl)pyridine-3-carboxylic acid
• Synonyms: 5-(4-methylphenyl)pyridine-3-carboxylic acid; 5-(p-Tolyl)nicotinic acid

Database IDs

• CAS Number: 893737-23-0
• MDL Number: MFCD06410271
• PubChem SID: 164293512
• PubChem CID: 20099957

CALCULATED PROPERTIES

• Acid pKa: 3.9834352
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.80301905
• LogD (pH = 7.4): -0.71741045
• Log P: 2.174391
• Molar Refractivity: 61.3347 cm^3
• Polarizability: 24.481382 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266 - 268°C
• Hydrophobicity(logP): 3.186

Product Information

• Purity: 95%; 95+%