4-methylquinoline-2,6-diol

• ChemBase ID: 87879
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: n1c(cc(c2cc(ccc12)O)C)O
• Canonical SMILES: Oc1ccc2c(c1)c(C)cc(n2)O
• InChI: InChI=1S/C10H9NO2/c1-6-4-10(13)11-9-3-2-7(12)5-8(6)9/h2-5,12H,1H3,(H,11,13)
• InChIKey: MLWJMEZPVTZSKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylquinoline-2,6-diol
• IUPAC Traditional name: 4-methylquinoline-2,6-diol
• Synonyms: 2,6-Dihydroxy-4-methylquinoline; 4-Methylquinoline-2,6-diol; 2,6-DIHYDROXY-4-METHYLQUINOLINE

Database IDs

• CAS Number: 34982-01-9
• MDL Number: MFCD08437574
• PubChem SID: 162074919
• PubChem CID: 600288

CALCULATED PROPERTIES

• Acid pKa: 9.607655
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6316116
• LogD (pH = 7.4): 2.6289814
• Log P: 2.6316488
• Molar Refractivity: 49.2958 cm^3
• Polarizability: 19.91813 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon

Product Information

• Purity: 98%