6-methylquinoline-2,3-dicarboxylic acid

• ChemBase ID: 805292
• Molecular Formular: C12H9NO4
• Molecular Mass: 231.20416
• Monoisotopic Mass: 231.05315777
• SMILES: c1cc2c(cc1C)cc(c(n2)C(=O)O)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C(=O)O)C(=O)O
• InChI: InChI=1S/C12H9NO4/c1-6-2-3-9-7(4-6)5-8(11(14)15)10(13-9)12(16)17/h2-5H,1H3,(H,14,15)(H,16,17)
• InChIKey: BODWUZRENXUAST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylquinoline-2,3-dicarboxylic acid
• IUPAC Traditional name: 6-methylquinoline-2,3-dicarboxylic acid
• Synonyms: 6-METHYLQUINOLINE-2,3-DICARBOXYLIC ACID

Database IDs

• CAS Number: 874499-18-0

CALCULATED PROPERTIES

• Acid pKa: 0.3849914
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6041891
• LogD (pH = 7.4): -3.4790316
• Log P: 2.345338
• Molar Refractivity: 59.1609 cm^3
• Polarizability: 23.387695 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%