6-(4-methylphenyl)pyridine-3-carboxylic acid

• ChemBase ID: 811647
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: OC(=O)c1ccc(nc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C13H11NO2/c1-9-2-4-10(5-3-9)12-7-6-11(8-14-12)13(15)16/h2-8H,1H3,(H,15,16)
• InChIKey: SBZIVZCDYSNVSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methylphenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(4-methylphenyl)pyridine-3-carboxylic acid
• Synonyms: 6-(4-METHYLPHENYL)NICOTINIC ACID

Database IDs

• CAS Number: 521074-77-1

CALCULATED PROPERTIES

• Acid pKa: 3.9469092
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2006326
• LogD (pH = 7.4): -0.32687312
• Log P: 2.5968554
• Molar Refractivity: 60.9627 cm^3
• Polarizability: 24.483156 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%