6-methoxyquinoline-2,3-dicarboxylic acid

• ChemBase ID: 806639
• Molecular Formular: C12H9NO5
• Molecular Mass: 247.20356
• Monoisotopic Mass: 247.04807239
• SMILES: c1cc2c(cc1OC)cc(c(n2)C(=O)O)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)C(=O)O)C(=O)O
• InChI: InChI=1S/C12H9NO5/c1-18-7-2-3-9-6(4-7)5-8(11(14)15)10(13-9)12(16)17/h2-5H,1H3,(H,14,15)(H,16,17)
• InChIKey: XHNRULRQAVVDBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxyquinoline-2,3-dicarboxylic acid
• IUPAC Traditional name: 6-methoxyquinoline-2,3-dicarboxylic acid
• Synonyms: 6-METHOXYQUINOLINE-2,3-DICARBOXYLIC ACID

Database IDs

• CAS Number: 92513-52-5

CALCULATED PROPERTIES

• Acid pKa: 0.3901896
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2575065
• LogD (pH = 7.4): -4.146423
• Log P: 1.6742454
• Molar Refractivity: 60.5829 cm^3
• Polarizability: 24.171501 Å^3
• Polar Surface Area: 96.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%