4-methylpyridine-2,6-diol

• ChemBase ID: 180297
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: n1c(cc(cc1O)C)O
• Canonical SMILES: Cc1cc(O)nc(c1)O
• InChI: InChI=1S/C6H7NO2/c1-4-2-5(8)7-6(9)3-4/h2-3H,1H3,(H2,7,8,9)
• InChIKey: JJHVYGVVMBYCMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpyridine-2,6-diol
• IUPAC Traditional name: 4-methylpyridine-2,6-diol
• Synonyms: 2,6-Dihydroxy-4-methylpyridine; 2,6-Dihydroxy-4-picoline; 6-Hydroxy-4-methyl-2-pyridone; 2,6-Dihydroxy-4-methylpyridine; 2,6-二羟基-4-甲基吡啶

Database IDs

• CAS Number: 4664-16-8
• EC Number: 225-108-7
• MDL Number: MFCD00040464
• PubChem SID: 164236207
• PubChem CID: 78395

CALCULATED PROPERTIES

• Acid pKa: 11.208561
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8507717
• LogD (pH = 7.4): 1.8507124
• Log P: 1.8507792
• Molar Refractivity: 33.5311 cm^3
• Polarizability: 12.434318 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195-198°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%