8-methylquinoline-2,3-dicarboxylic acid

• ChemBase ID: 806642
• Molecular Formular: C12H9NO4
• Molecular Mass: 231.20416
• Monoisotopic Mass: 231.05315777
• SMILES: c1c(c2c(cc1)cc(c(n2)C(=O)O)C(=O)O)C
• Canonical SMILES: OC(=O)c1nc2c(C)cccc2cc1C(=O)O
• InChI: InChI=1S/C12H9NO4/c1-6-3-2-4-7-5-8(11(14)15)10(12(16)17)13-9(6)7/h2-5H,1H3,(H,14,15)(H,16,17)
• InChIKey: IHRBRFOKZGICCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methylquinoline-2,3-dicarboxylic acid
• IUPAC Traditional name: 8-methylquinoline-2,3-dicarboxylic acid
• Synonyms: 8-METHYL-QUINOLINE-2,3-DICARBOXYLIC ACID

Database IDs

• CAS Number: 892874-73-6

CALCULATED PROPERTIES

• Acid pKa: 0.3734122
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.58875746
• LogD (pH = 7.4): -3.477677
• Log P: 2.345338
• Molar Refractivity: 59.1609 cm^3
• Polarizability: 23.389153 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%