4-(3-carboxyphenyl)pyridine-2,5-dicarboxylic acid

• ChemBase ID: 194923
• Molecular Formular: C14H9NO6
• Molecular Mass: 287.22436
• Monoisotopic Mass: 287.04298701
• SMILES: c1(c(cc(nc1)C(=O)O)c1cc(C(=O)O)ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(cc1c1cccc(c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C14H9NO6/c16-12(17)8-3-1-2-7(4-8)9-5-11(14(20)21)15-6-10(9)13(18)19/h1-6H,(H,16,17)(H,18,19)(H,20,21)
• InChIKey: NBVHLJGGHJLTGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-carboxyphenyl)pyridine-2,5-dicarboxylic acid
• IUPAC Traditional name: 4-(3-carboxyphenyl)pyridine-2,5-dicarboxylic acid

Database IDs

• PubChem SID: 164250833
• PubChem CID: 893698

CALCULATED PROPERTIES

• Acid pKa: 0.6864906
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.6071978
• LogD (pH = 7.4): -8.0269165
• Log P: 1.7613978
• Molar Refractivity: 70.4339 cm^3
• Polarizability: 27.446112 Å^3
• Polar Surface Area: 124.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds