6-methylquinoline-2,4-diol

• ChemBase ID: 67972
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: n1c(cc(c2cc(ccc12)C)O)O
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)O
• InChI: InChI=1S/C10H9NO2/c1-6-2-3-8-7(4-6)9(12)5-10(13)11-8/h2-5H,1H3,(H2,11,12,13)
• InChIKey: OXSZQTDCCMODLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylquinoline-2,4-diol
• IUPAC Traditional name: 6-methylquinoline-2,4-diol
• Synonyms: 6-Methyl-2,4-dihydroxyquinoline

Database IDs

• CAS Number: 1677-44-7
• PubChem SID: 162033704
• PubChem CID: 54676383

CALCULATED PROPERTIES

• Acid pKa: 7.472464
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.627113
• LogD (pH = 7.4): 2.3717022
• Log P: 2.6316488
• Molar Refractivity: 49.2958 cm^3
• Polarizability: 19.920557 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%