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

• ChemBase ID: 290927
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: O=C(O)c1cncc(c2cc(C)cc(C)c2)c1
• Canonical SMILES: Cc1cc(C)cc(c1)c1cncc(c1)C(=O)O
• InChI: InChI=1S/C14H13NO2/c1-9-3-10(2)5-11(4-9)12-6-13(14(16)17)8-15-7-12/h3-8H,1-2H3,(H,16,17)
• InChIKey: YLLORROYVZRDMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,5-dimethylphenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(3,5-dimethylphenyl)pyridine-3-carboxylic acid
• Synonyms: 5-(3,5-Dimethylphenyl)nicotinic acid

Database IDs

• CAS Number: 1048486-24-3
• PubChem SID: 180676458
• PubChem CID: 46743894

CALCULATED PROPERTIES

• Acid pKa: 3.9779139
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3159502
• LogD (pH = 7.4): -0.20426624
• Log P: 2.6932614
• Molar Refractivity: 66.3759 cm^3
• Polarizability: 26.248219 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%