6,8-dimethylquinoline-2,3-dicarboxylic acid

• ChemBase ID: 805265
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: c1c(c2c(cc1C)cc(c(n2)C(=O)O)C(=O)O)C
• Canonical SMILES: Cc1cc2cc(C(=O)O)c(nc2c(c1)C)C(=O)O
• InChI: InChI=1S/C13H11NO4/c1-6-3-7(2)10-8(4-6)5-9(12(15)16)11(14-10)13(17)18/h3-5H,1-2H3,(H,15,16)(H,17,18)
• InChIKey: HETZABGSAIXAAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dimethylquinoline-2,3-dicarboxylic acid
• IUPAC Traditional name: 6,8-dimethylquinoline-2,3-dicarboxylic acid
• Synonyms: 6,8-DIMETHYLQUINOLINE-2,3-DICARBOXYLIC ACID

Database IDs

• CAS Number: 948289-02-9

CALCULATED PROPERTIES

• Acid pKa: 0.47734115
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.0372305
• LogD (pH = 7.4): -2.950251
• Log P: 2.8587594
• Molar Refractivity: 64.2021 cm^3
• Polarizability: 25.148071 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%