pyridine-3,5-diol

• ChemBase ID: 294364
• Molecular Formular: C5H5NO2
• Molecular Mass: 111.0987
• Monoisotopic Mass: 111.03202841
• SMILES: Oc1cncc(O)c1
• Canonical SMILES: Oc1cncc(c1)O
• InChI: InChI=1S/C5H5NO2/c7-4-1-5(8)3-6-2-4/h1-3,7-8H
• InChIKey: DSNXVCDIWGFMOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-3,5-diol
• IUPAC Traditional name: pyridine-3,5-diol
• Synonyms: 3,5-Dihydroxypyridine

Database IDs

• CAS Number: 3543-02-0
• MDL Number: MFCD01860225
• PubChem SID: 180679895
• PubChem CID: 77081

CALCULATED PROPERTIES

• Acid pKa: 8.432294
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.046901204
• LogD (pH = 7.4): 0.105692506
• Log P: 0.14844275
• Molar Refractivity: 27.8629 cm^3
• Polarizability: 10.675661 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%