5-(2-methylphenyl)pyridine-3-carboxylic acid

• ChemBase ID: 811608
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: OC(=O)c1cc(cnc1)c1c(cccc1)C
• Canonical SMILES: Cc1ccccc1c1cncc(c1)C(=O)O
• InChI: InChI=1S/C13H11NO2/c1-9-4-2-3-5-12(9)10-6-11(13(15)16)8-14-7-10/h2-8H,1H3,(H,15,16)
• InChIKey: MHRKSAQEXFTVFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylphenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(2-methylphenyl)pyridine-3-carboxylic acid
• Synonyms: 5-(2-METHYLPHENYL)NICOTINIC ACID

Database IDs

• CAS Number: 887973-51-5

CALCULATED PROPERTIES

• Acid pKa: 3.9770138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.80239975
• LogD (pH = 7.4): -0.7177538
• Log P: 2.1806831
• Molar Refractivity: 61.3347 cm^3
• Polarizability: 24.482166 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%