3-hydroxypyridine-4-carbaldehyde

• ChemBase ID: 66662
• Molecular Formular: C6H5NO2
• Molecular Mass: 123.1094
• Monoisotopic Mass: 123.03202841
• SMILES: c1c(c(ccn1)C=O)O
• Canonical SMILES: O=Cc1ccncc1O
• InChI: InChI=1S/C6H5NO2/c8-4-5-1-2-7-3-6(5)9/h1-4,9H
• InChIKey: NVLPDIRQWJSXLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxypyridine-4-carbaldehyde
• IUPAC Traditional name: 3-hydroxypyridine-4-carbaldehyde
• Synonyms: 3-Hydroxypyridine-4-carboxaldehyde

Database IDs

• CAS Number: 1849-54-3
• MDL Number: MFCD01318565
• PubChem SID: 162032399
• PubChem CID: 192747

CALCULATED PROPERTIES

• Acid pKa: 7.6058674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8064668
• LogD (pH = 7.4): 0.6102119
• Log P: 0.8145104
• Molar Refractivity: 32.466 cm^3
• Polarizability: 11.961333 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%