methyl 4-hydroxyquinoline-2-carboxylate

• ChemBase ID: 70204
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: n1c(cc(c2ccccc12)O)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C11H9NO3/c1-15-11(14)9-6-10(13)7-4-2-3-5-8(7)12-9/h2-6H,1H3,(H,12,13)
• InChIKey: RMPKIWQIHSVNCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxyquinoline-2-carboxylate
• IUPAC Traditional name: methyl 4-hydroxyquinoline-2-carboxylate
• Synonyms: Methyl 4-hydroxyquinoline-2-carboxylate

Database IDs

• CAS Number: 5965-59-3
• MDL Number: MFCD08693316
• PubChem SID: 162035927
• PubChem CID: 821167

CALCULATED PROPERTIES

• Acid pKa: 9.874055
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0166097
• LogD (pH = 7.4): 2.0152347
• Log P: 2.0166624
• Molar Refractivity: 53.6135 cm^3
• Polarizability: 21.972517 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%