5-(2,5-dimethylphenyl)pyridine-3-carboxylic acid

• ChemBase ID: 811626
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: OC(=O)c1cc(cnc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)c1cncc(c1)C(=O)O)C
• InChI: InChI=1S/C14H13NO2/c1-9-3-4-10(2)13(5-9)11-6-12(14(16)17)8-15-7-11/h3-8H,1-2H3,(H,16,17)
• InChIKey: HQUZXOIVOSASRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,5-dimethylphenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(2,5-dimethylphenyl)pyridine-3-carboxylic acid
• Synonyms: 5-(2,5-DIMETHYLPHENYL)NICOTINIC ACID

Database IDs

• CAS Number: 887973-45-7

CALCULATED PROPERTIES

• Acid pKa: 3.9763489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3157575
• LogD (pH = 7.4): -0.20436767
• Log P: 2.694759
• Molar Refractivity: 66.3759 cm^3
• Polarizability: 26.247751 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%