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

• ChemBase ID: 238981
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: c1(C(=O)O)cc(c2cc(ccc2)C)cnc1
• Canonical SMILES: Cc1cccc(c1)c1cncc(c1)C(=O)O
• InChI: InChI=1S/C13H11NO2/c1-9-3-2-4-10(5-9)11-6-12(13(15)16)8-14-7-11/h2-8H,1H3,(H,15,16)
• InChIKey: KQXMMUCUYGOXEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methylphenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(3-methylphenyl)pyridine-3-carboxylic acid
• Synonyms: 5-(3-methylphenyl)pyridine-3-carboxylic acid; 5-(m-Tolyl)nicotinic acid; 5-(3-METHYLPHENYL)-NICOTINIC ACID

Database IDs

• CAS Number: 887973-34-4
• MDL Number: MFCD06410270
• PubChem SID: 164294891
• PubChem CID: 24729785

CALCULATED PROPERTIES

• Acid pKa: 3.978519
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8025875
• LogD (pH = 7.4): -0.7176552
• Log P: 2.1792462
• Molar Refractivity: 61.3347 cm^3
• Polarizability: 24.48234 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.186

Product Information

• Purity: 95%; 95+%; 98%