2-hydroxypyridine-4-carbaldehyde

• ChemBase ID: 66854
• Molecular Formular: C6H5NO2
• Molecular Mass: 123.1094
• Monoisotopic Mass: 123.03202841
• SMILES: c1(cc(ccn1)C=O)O
• Canonical SMILES: O=Cc1ccnc(c1)O
• InChI: InChI=1S/C6H5NO2/c8-4-5-1-2-7-6(9)3-5/h1-4H,(H,7,9)
• InChIKey: IDDXMCNSHNXTRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxypyridine-4-carbaldehyde
• IUPAC Traditional name: 2-hydroxypyridine-4-carbaldehyde
• Synonyms: 2-Hydroxyisonicotinaldehyde; 2-Hydroxypyridine-4-carbaldehyde

Database IDs

• CAS Number: 188554-13-4
• MDL Number: MFCD03788455
• PubChem SID: 162032590
• PubChem CID: 1512669

CALCULATED PROPERTIES

• Acid pKa: 10.657657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7589599
• LogD (pH = 7.4): 0.758731
• Log P: 0.75896794
• Molar Refractivity: 32.7795 cm^3
• Polarizability: 11.96225 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+%