3,4-dimethylpyridine-2,6-diol

• ChemBase ID: 15077
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: c1c(nc(c(c1C)C)O)O
• Canonical SMILES: Oc1cc(C)c(c(n1)O)C
• InChI: InChI=1S/C7H9NO2/c1-4-3-6(9)8-7(10)5(4)2/h3H,1-2H3,(H2,8,9,10)
• InChIKey: KIEGFAYDOKCBOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethylpyridine-2,6-diol
• IUPAC Traditional name: 3,4-dimethylpyridine-2,6-diol
• Synonyms: 2,6-Dihydroxy-3,4-dimethylpyridine

Database IDs

• CAS Number: 84540-47-6
• MDL Number: MFCD05662686
• PubChem SID: 160978384
• PubChem CID: 10313171

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.3641758
• Log P: 2.3642006
• Molar Refractivity: 38.5723 cm^3
• Polarizability: 14.192266 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 11.644421
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3641822

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%