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

• ChemBase ID: 56990
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1ccc2c(c1)c(=O)c(cn2CC)C(=O)O
• Canonical SMILES: CCn1cc(C(=O)O)c(=O)c2c1cccc2
• InChI: InChI=1S/C12H11NO3/c1-2-13-7-9(12(15)16)11(14)8-5-3-4-6-10(8)13/h3-7H,2H2,1H3,(H,15,16)
• InChIKey: ZSEJADLCFCHIGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 1-ethyl-4-oxoquinoline-3-carboxylic acid
• Synonyms: 1-Ethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Database IDs

• CAS Number: 23789-88-0
• MDL Number: MFCD00667561
• PubChem SID: 162061753
• PubChem CID: 1531806

CALCULATED PROPERTIES

• Acid pKa: 6.195552
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.650181
• LogD (pH = 7.4): 0.5012023
• Log P: 1.7299134
• Molar Refractivity: 60.0764 cm^3
• Polarizability: 22.12309 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false