6-methylpyridine-2,4-diol

• ChemBase ID: 68033
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: c1(cc(cc(n1)C)O)O
• Canonical SMILES: Oc1cc(C)nc(c1)O
• InChI: InChI=1S/C6H7NO2/c1-4-2-5(8)3-6(9)7-4/h2-3H,1H3,(H2,7,8,9)
• InChIKey: WKGSLYHMRQRARV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylpyridine-2,4-diol
• IUPAC Traditional name: 6-methylpyridine-2,4-diol
• Synonyms: 6-Methylpyridine-2,4-diol; 2,4-Dihydroxy-6-methylpyridine

Database IDs

• CAS Number: 3749-51-7; 70254-45-4
• MDL Number: MFCD01860849; MFCD00275629
• PubChem SID: 162033765
• PubChem CID: 54691419

CALCULATED PROPERTIES

• Acid pKa: 6.7400556
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8503372
• LogD (pH = 7.4): 0.16186163
• Log P: 0.87427044
• Molar Refractivity: 32.7679 cm^3
• Polarizability: 12.4304085 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 324 - 327°C; 324-327°C
• Hydrophobicity(logP): -0.21

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%