pyridine-3,4-diol

• ChemBase ID: 90267
• Molecular Formular: C5H5NO2
• Molecular Mass: 111.0987
• Monoisotopic Mass: 111.03202841
• SMILES: n1cc(c(cc1)O)O
• Canonical SMILES: Oc1cnccc1O
• InChI: InChI=1S/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7)
• InChIKey: ZCUUVWCJGRQCMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-3,4-diol
• IUPAC Traditional name: 3,4-dihydroxypyridine
• Synonyms: Pyridine-3,4-diol; 3,4-Dihydroxypyridine

Database IDs

• CAS Number: 10182-48-6
• MDL Number: MFCD01691806
• PubChem SID: 162077099
• PubChem CID: 105085

CALCULATED PROPERTIES

• Acid pKa: 8.849078
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.14281556
• LogD (pH = 7.4): 0.13345625
• Log P: 0.14844275
• Molar Refractivity: 27.8629 cm^3
• Polarizability: 10.673669 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242-244°C

Safety Information

• Storage Warning: Harmful/Irritant