quinoline-2,4-dicarboxylic acid

• ChemBase ID: 12532
• Molecular Formular: C11H7NO4
• Molecular Mass: 217.17758
• Monoisotopic Mass: 217.03750771
• SMILES: c1ccc2c(c1)c(cc(n2)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2)C(=O)O
• InChI: InChI=1S/C11H7NO4/c13-10(14)7-5-9(11(15)16)12-8-4-2-1-3-6(7)8/h1-5H,(H,13,14)(H,15,16)
• InChIKey: JPGZDTDZZDLVHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoline-2,4-dicarboxylic acid
• IUPAC Traditional name: quinoline-2,4-dicarboxylic acid
• Synonyms: Quinoline-2,4-dicarboxylic acid

Database IDs

• CAS Number: 5323-57-9
• MDL Number: MFCD01025809
• PubChem SID: 160975839
• PubChem CID: 220275

CALCULATED PROPERTIES

• Acid pKa: 3.24052
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9852558
• LogD (pH = 7.4): -4.856246
• Log P: 1.8319166
• Molar Refractivity: 54.1197 cm^3
• Polarizability: 21.630447 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false