methyl 8-hydroxyquinoline-2-carboxylate

• ChemBase ID: 287029
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: COC(=O)c1nc2c(cccc2O)cc1
• Canonical SMILES: COC(=O)c1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C11H9NO3/c1-15-11(14)8-6-5-7-3-2-4-9(13)10(7)12-8/h2-6,13H,1H3
• InChIKey: DTYHRSIQPYNEJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-hydroxyquinoline-2-carboxylate
• IUPAC Traditional name: methyl 8-hydroxyquinoline-2-carboxylate
• Synonyms: Methyl 8-hydroxyquinoline-2-carboxylate

Database IDs

• CAS Number: 21638-90-4
• MDL Number: MFCD00007276
• PubChem SID: 180672560
• PubChem CID: 12336161

CALCULATED PROPERTIES

• Acid pKa: 9.156774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0164409
• LogD (pH = 7.4): 2.009178
• Log P: 2.0166624
• Molar Refractivity: 53.6135 cm^3
• Polarizability: 21.977045 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%