2-hydroxypyridine-3-carbaldehyde

• ChemBase ID: 804344
• Molecular Formular: C6H5NO2
• Molecular Mass: 123.1094
• Monoisotopic Mass: 123.03202841
• SMILES: c1c(c(ncc1)O)C=O
• Canonical SMILES: O=Cc1cccnc1O
• InChI: InChI=1S/C6H5NO2/c8-4-5-2-1-3-7-6(5)9/h1-4H,(H,7,9)
• InChIKey: DNTYEVWEOFZXFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxypyridine-3-carbaldehyde
• IUPAC Traditional name: 2-hydroxypyridine-3-carbaldehyde
• Synonyms: 2-HYDROXYNICOTINALDEHYDE

Database IDs

• CAS Number: 36404-89-4

CALCULATED PROPERTIES

• Acid pKa: 10.236625
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4089266
• LogD (pH = 7.4): 1.4083441
• Log P: 1.408968
• Molar Refractivity: 32.7795 cm^3
• Polarizability: 11.963937 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%