methyl 4-hydroxyquinoline-7-carboxylate

• ChemBase ID: 289433
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: COC(=O)c1cc2c(cc1)c(O)ccn2
• Canonical SMILES: COC(=O)c1ccc2c(c1)nccc2O
• InChI: InChI=1S/C11H9NO3/c1-15-11(14)7-2-3-8-9(6-7)12-5-4-10(8)13/h2-6H,1H3,(H,12,13)
• InChIKey: NNSQLGKJRTVBHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxyquinoline-7-carboxylate
• IUPAC Traditional name: methyl 4-hydroxyquinoline-7-carboxylate
• Synonyms: Methyl 4-hydroxyquinoline-7-carboxylate

Database IDs

• CAS Number: 1150618-21-5
• PubChem SID: 180674964
• PubChem CID: 23156443

CALCULATED PROPERTIES

• Acid pKa: 10.308609
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8306222
• LogD (pH = 7.4): 1.8302835
• Log P: 1.8308121
• Molar Refractivity: 53.9855 cm^3
• Polarizability: 21.964775 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%