6-methoxyquinoline-2,4-diol

• ChemBase ID: 68119
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: n1c(cc(c2cc(ccc12)OC)O)O
• Canonical SMILES: COc1ccc2c(c1)c(O)cc(n2)O
• InChI: InChI=1S/C10H9NO3/c1-14-6-2-3-8-7(4-6)9(12)5-10(13)11-8/h2-5H,1H3,(H2,11,12,13)
• InChIKey: HBHIHNYMVBNMOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxyquinoline-2,4-diol
• IUPAC Traditional name: 6-methoxyquinoline-2,4-diol
• Synonyms: 2,4-Dihydroxy-6-methoxyquinoline

Database IDs

• CAS Number: 14300-45-9
• MDL Number: MFCD01463812
• PubChem SID: 162033851
• PubChem CID: 54677702

CALCULATED PROPERTIES

• Acid pKa: 6.7410583
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.93674
• LogD (pH = 7.4): 1.2488917
• Log P: 1.9605561
• Molar Refractivity: 50.7178 cm^3
• Polarizability: 20.66308 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%