ethyl 7-(benzyloxy)-4-hydroxyquinoline-3-carboxylate

• ChemBase ID: 92045
• Molecular Formular: C19H17NO4
• Molecular Mass: 323.34258
• Monoisotopic Mass: 323.11575803
• SMILES: n1cc(c(c2ccc(cc12)OCc1ccccc1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)ccc(c2)OCc1ccccc1
• InChI: InChI=1S/C19H17NO4/c1-2-23-19(22)16-11-20-17-10-14(8-9-15(17)18(16)21)24-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,20,21)
• InChIKey: AJFAAXMCFXOPOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-(benzyloxy)-4-hydroxyquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 7-(benzyloxy)-4-hydroxyquinoline-3-carboxylate
• Synonyms: Ethyl 7-(benzyloxy)-4-hydroxyquinoline-3-carboxylate; Ethyl 7-(benzyloxy)-4-hydroxyquinoline-3-carboxylate

Database IDs

• CAS Number: 17825-15-9
• MDL Number: MFCD06659962
• PubChem SID: 162078743
• PubChem CID: 18526306

CALCULATED PROPERTIES

• Acid pKa: 11.226964
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4043355
• LogD (pH = 7.4): 4.4043555
• Log P: 4.404422
• Molar Refractivity: 89.8099 cm^3
• Polarizability: 35.92071 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant