ethyl 6-acetamido-4-hydroxyquinoline-3-carboxylate

• ChemBase ID: 119916
• Molecular Formular: C14H14N2O4
• Molecular Mass: 274.27196
• Monoisotopic Mass: 274.09535694
• SMILES: c1(c(c2c(nc1)ccc(c2)NC(=O)C)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)cc(cc2)NC(=O)C
• InChI: InChI=1S/C14H14N2O4/c1-3-20-14(19)11-7-15-12-5-4-9(16-8(2)17)6-10(12)13(11)18/h4-7H,3H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: XCQWKPWQUOCYCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-acetamido-4-hydroxyquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 6-acetamido-4-hydroxyquinoline-3-carboxylate
• Synonyms: ethyl 6-acetamido-4-hydroxyquinoline-3-carboxylate

Database IDs

• PubChem SID: 162108030
• PubChem CID: 14571981

CALCULATED PROPERTIES

• Acid pKa: 10.411133
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0752678
• LogD (pH = 7.4): 2.0749145
• Log P: 2.0753305
• Molar Refractivity: 73.5971 cm^3
• Polarizability: 28.698677 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true