8-ethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 14068
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c12c(c(=O)c(c[nH]2)C(=O)O)cccc1CC
• Canonical SMILES: CCc1cccc2c1[nH]cc(c2=O)C(=O)O
• InChI: InChI=1S/C12H11NO3/c1-2-7-4-3-5-8-10(7)13-6-9(11(8)14)12(15)16/h3-6H,2H2,1H3,(H,13,14)(H,15,16)
• InChIKey: HYXADUGUMNZZHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-ethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 8-ethyl-4-oxo-1H-quinoline-3-carboxylic acid
• Synonyms: 8-Ethyl-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD01909613
• PubChem SID: 160977375
• PubChem CID: 693156

CALCULATED PROPERTIES

• Acid pKa: 5.9566407
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3685782
• LogD (pH = 7.4): 1.2551587
• Log P: 2.4951632
• Molar Refractivity: 60.7352 cm^3
• Polarizability: 22.048542 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false