5,8-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 14235
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c12c([nH]cc(c1=O)C(=O)O)c(ccc2C)C
• Canonical SMILES: OC(=O)c1c[nH]c2c(c1=O)c(C)ccc2C
• InChI: InChI=1S/C12H11NO3/c1-6-3-4-7(2)10-9(6)11(14)8(5-13-10)12(15)16/h3-5H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: DJOCEZXDNSFDGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 5,8-dimethyl-4-oxo-1H-quinoline-3-carboxylic acid
• Synonyms: 5,8-Dimethyl-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD05228466
• PubChem SID: 160977542
• PubChem CID: 2728219

CALCULATED PROPERTIES

• Acid pKa: 6.055854
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4599104
• LogD (pH = 7.4): 1.3616705
• Log P: 2.5640159
• Molar Refractivity: 61.1754 cm^3
• Polarizability: 21.975117 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false