2-methylquinoline-3,4-dicarboxylic acid

• ChemBase ID: 82317
• Molecular Formular: C12H9NO4
• Molecular Mass: 231.20416
• Monoisotopic Mass: 231.05315777
• SMILES: n1c(c(c(c2ccccc12)C(=O)O)C(=O)O)C
• Canonical SMILES: OC(=O)c1c(C(=O)O)c(C)nc2c1cccc2
• InChI: InChI=1S/C12H9NO4/c1-6-9(11(14)15)10(12(16)17)7-4-2-3-5-8(7)13-6/h2-5H,1H3,(H,14,15)(H,16,17)
• InChIKey: BQGFRFCKVQNHEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylquinoline-3,4-dicarboxylic acid
• IUPAC Traditional name: 2-methylquinoline-3,4-dicarboxylic acid
• Synonyms: 2-methylquinoline-3,4-dicarboxylic acid

Database IDs

• CAS Number: 88344-65-4
• MDL Number: MFCD00110678
• PubChem SID: 162069436
• PubChem CID: 686387

CALCULATED PROPERTIES

• Acid pKa: 3.615916
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8848101
• LogD (pH = 7.4): -4.087887
• Log P: 1.5774364
• Molar Refractivity: 59.0832 cm^3
• Polarizability: 23.38597 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true