methyl 8-hydroxyquinoline-7-carboxylate

• ChemBase ID: 815689
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(c(c2c(cc1)cccn2)O)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1O)nccc2
• InChI: InChI=1S/C11H9NO3/c1-15-11(14)8-5-4-7-3-2-6-12-9(7)10(8)13/h2-6,13H,1H3
• InChIKey: KENCLLDDEKUNTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-hydroxyquinoline-7-carboxylate
• IUPAC Traditional name: methyl 8-hydroxyquinoline-7-carboxylate
• Synonyms: methyl 8-hydroxyquinoline-7-carboxylate

Database IDs

• CAS Number: 73776-20-2

CALCULATED PROPERTIES

• Acid pKa: 9.449745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.470565
• LogD (pH = 7.4): 2.4768045
• Log P: 2.480812
• Molar Refractivity: 53.9855 cm^3
• Polarizability: 21.971693 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%