6,8-dimethoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 31723
• Molecular Formular: C12H11NO5
• Molecular Mass: 249.21944
• Monoisotopic Mass: 249.06372246
• SMILES: c1(c(=O)c2c([nH]c1)c(cc(c2)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(OC)c2c(c1)c(=O)c(c[nH]2)C(=O)O
• InChI: InChI=1S/C12H11NO5/c1-17-6-3-7-10(9(4-6)18-2)13-5-8(11(7)14)12(15)16/h3-5H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: UAUGYIAYNNSEBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dimethoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 6,8-dimethoxy-4-oxo-1H-quinoline-3-carboxylic acid
• Synonyms: 6,8-Dimethoxy-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD05228452
• PubChem SID: 160995030
• PubChem CID: 735359

CALCULATED PROPERTIES

• Acid pKa: 5.3169093
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8374659
• LogD (pH = 7.4): -0.22939001
• Log P: 1.2218305
• Molar Refractivity: 64.0194 cm^3
• Polarizability: 23.562757 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false