methyl 3-hydroxyquinoline-4-carboxylate

• ChemBase ID: 804467
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1cc2c(cc1)c(c(cn2)O)C(=O)OC
• Canonical SMILES: COC(=O)c1c(O)cnc2c1cccc2
• InChI: InChI=1S/C11H9NO3/c1-15-11(14)10-7-4-2-3-5-8(7)12-6-9(10)13/h2-6,13H,1H3
• InChIKey: NHVBBJBFKMAMEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxyquinoline-4-carboxylate
• IUPAC Traditional name: methyl 3-hydroxyquinoline-4-carboxylate
• Synonyms: 3-HYDROXY-4-QUINOLINECARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 73776-18-8

CALCULATED PROPERTIES

• Acid pKa: 9.544656
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4794734
• LogD (pH = 7.4): 2.4777086
• Log P: 2.480812
• Molar Refractivity: 53.9855 cm^3
• Polarizability: 21.971172 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%