ethyl 6-ethoxy-4-hydroxyquinoline-3-carboxylate

• ChemBase ID: 813499
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: c1cc2c(cc1OCC)c(c(cn2)C(=O)OCC)O
• Canonical SMILES: CCOc1ccc2c(c1)c(O)c(cn2)C(=O)OCC
• InChI: InChI=1S/C14H15NO4/c1-3-18-9-5-6-12-10(7-9)13(16)11(8-15-12)14(17)19-4-2/h5-8H,3-4H2,1-2H3,(H,15,16)
• InChIKey: BDMLESWGGIPUTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-ethoxy-4-hydroxyquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 6-ethoxy-4-hydroxyquinoline-3-carboxylate
• Synonyms: 6-ETHOXY-4-HYDROXYQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 303121-08-6

CALCULATED PROPERTIES

• Acid pKa: 10.660508
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0366845
• LogD (pH = 7.4): 3.0365214
• Log P: 3.0367568
• Molar Refractivity: 69.9459 cm^3
• Polarizability: 28.168877 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%