4-phenylpyridine-2,5-dicarboxylic acid

• ChemBase ID: 14093
• Molecular Formular: C13H9NO4
• Molecular Mass: 243.21486
• Monoisotopic Mass: 243.05315777
• SMILES: c1(c(cnc(c1)C(=O)O)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1cnc(cc1c1ccccc1)C(=O)O
• InChI: InChI=1S/C13H9NO4/c15-12(16)10-7-14-11(13(17)18)6-9(10)8-4-2-1-3-5-8/h1-7H,(H,15,16)(H,17,18)
• InChIKey: XFFZVIRSYFJKEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylpyridine-2,5-dicarboxylic acid
• IUPAC Traditional name: 4-phenylpyridine-2,5-dicarboxylic acid
• Synonyms: 4-Phenyl-2,5-pyridinedicarboxylic acid; 4-Phenylpyridine-2,5-dicarboxylic acid

Database IDs

• MDL Number: MFCD00447066
• PubChem SID: 160977400
• PubChem CID: 607995

CALCULATED PROPERTIES

• Acid pKa: 0.7009553
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7597662
• LogD (pH = 7.4): -4.516141
• Log P: 1.2726163
• Molar Refractivity: 63.1777 cm^3
• Polarizability: 25.046047 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false