8-ethoxy-4-hydroxyquinoline-3-carboxylic acid

• ChemBase ID: 12847
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: c1cc(c2c(c1)c(c(cn2)C(=O)O)O)OCC
• Canonical SMILES: CCOc1cccc2c1ncc(c2O)C(=O)O
• InChI: InChI=1S/C12H11NO4/c1-2-17-9-5-3-4-7-10(9)13-6-8(11(7)14)12(15)16/h3-6H,2H2,1H3,(H,13,14)(H,15,16)
• InChIKey: QCWQXUIPKUUXKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-ethoxy-4-hydroxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 8-ethoxy-4-hydroxyquinoline-3-carboxylic acid
• Synonyms: 8-Ethoxy-4-hydroxy-quinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD02217349
• PubChem SID: 160976154
• PubChem CID: 721183

CALCULATED PROPERTIES

• Acid pKa: 3.4644127
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3057784
• LogD (pH = 7.4): -1.0523577
• Log P: 2.3340547
• Molar Refractivity: 60.4282 cm^3
• Polarizability: 24.24608 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false