5-(2,4-dimethylphenyl)pyridine-2-carboxylic acid

• ChemBase ID: 290926
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: O=C(O)c1ncc(c2ccc(C)cc2C)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)c1ccc(nc1)C(=O)O
• InChI: InChI=1S/C14H13NO2/c1-9-3-5-12(10(2)7-9)11-4-6-13(14(16)17)15-8-11/h3-8H,1-2H3,(H,16,17)
• InChIKey: XMGLKUXHZFHPPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-dimethylphenyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 5-(2,4-dimethylphenyl)pyridine-2-carboxylic acid
• Synonyms: 5-(2,4-Dimethylphenyl)picolinic acid

Database IDs

• CAS Number: 1226037-84-8
• PubChem SID: 180676457
• PubChem CID: 52983897

CALCULATED PROPERTIES

• Acid pKa: 1.0431095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6855092
• LogD (pH = 7.4): 0.227102
• Log P: 2.2549138
• Molar Refractivity: 66.0039 cm^3
• Polarizability: 26.253279 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%