6-ethoxyquinoline-2,3-dicarboxylic acid

• ChemBase ID: 805284
• Molecular Formular: C13H11NO5
• Molecular Mass: 261.23014
• Monoisotopic Mass: 261.06372246
• SMILES: c1cc2c(cc1OCC)cc(c(n2)C(=O)O)C(=O)O
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(n2)C(=O)O)C(=O)O
• InChI: InChI=1S/C13H11NO5/c1-2-19-8-3-4-10-7(5-8)6-9(12(15)16)11(14-10)13(17)18/h3-6H,2H2,1H3,(H,15,16)(H,17,18)
• InChIKey: AWLUPZWELMOPGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxyquinoline-2,3-dicarboxylic acid
• IUPAC Traditional name: 6-ethoxyquinoline-2,3-dicarboxylic acid
• Synonyms: 6-ETHOXYQUINOLINE-2,3-DICARBOXYLIC ACID

Database IDs

• CAS Number: 948289-74-5

CALCULATED PROPERTIES

• Acid pKa: 0.38792223
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9015347
• LogD (pH = 7.4): -3.7899275
• Log P: 2.0310533
• Molar Refractivity: 65.3315 cm^3
• Polarizability: 26.002525 Å^3
• Polar Surface Area: 96.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%