5-(3-carboxyphenyl)pyridine-3-carboxylic acid

• ChemBase ID: 290660
• Molecular Formular: C13H9NO4
• Molecular Mass: 243.21486
• Monoisotopic Mass: 243.05315777
• SMILES: O=C(O)c1cncc(c2cccc(C(=O)O)c2)c1
• Canonical SMILES: OC(=O)c1cccc(c1)c1cncc(c1)C(=O)O
• InChI: InChI=1S/C13H9NO4/c15-12(16)9-3-1-2-8(4-9)10-5-11(13(17)18)7-14-6-10/h1-7H,(H,15,16)(H,17,18)
• InChIKey: NQVZYGPMEZNLCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-carboxyphenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(3-carboxyphenyl)pyridine-3-carboxylic acid
• Synonyms: 5-(3-Carboxyphenyl)nicotinic acid

Database IDs

• CAS Number: 1261976-89-9
• PubChem SID: 180676191
• PubChem CID: 53223173

CALCULATED PROPERTIES

• Acid pKa: 3.6973047
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5694755
• LogD (pH = 7.4): -4.7369556
• Log P: 1.2864237
• Molar Refractivity: 63.5497 cm^3
• Polarizability: 25.034052 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%