6-hydroxypyridine-3-carbaldehyde

• ChemBase ID: 43248
• Molecular Formular: C6H5NO2
• Molecular Mass: 123.1094
• Monoisotopic Mass: 123.03202841
• SMILES: n1c(ccc(c1)C=O)O
• Canonical SMILES: O=Cc1ccc(nc1)O
• InChI: InChI=1S/C6H5NO2/c8-4-5-1-2-6(9)7-3-5/h1-4H,(H,7,9)
• InChIKey: BUMAFTGGYPBHHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxypyridine-3-carbaldehyde
• IUPAC Traditional name: 6-hydroxypyridine-3-carbaldehyde
• Synonyms: 6-Hydroxypyridine-3-carboxaldehyde; 6-Hydroxynicotinaldehyde 95%+; 6-Hydroxynicotinaldehyde

Database IDs

• CAS Number: 106984-91-2
• MDL Number: MFCD03094941
• PubChem SID: 162048011
• PubChem CID: 10866326

CALCULATED PROPERTIES

• Acid pKa: 9.130504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.75885034
• LogD (pH = 7.4): 0.75106794
• Log P: 0.75896794
• Molar Refractivity: 32.7795 cm^3
• Polarizability: 11.961741 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222-223°C; 224 - 226 °C; 224-226°C

Safety Information

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

Product Information

• Purity: >95%; 95+%