5-hydroxypyridine-3-carbaldehyde

• ChemBase ID: 89705
• Molecular Formular: C6H5NO2
• Molecular Mass: 123.1094
• Monoisotopic Mass: 123.03202841
• SMILES: n1cc(cc(c1)O)C=O
• Canonical SMILES: Oc1cc(C=O)cnc1
• InChI: InChI=1S/C6H5NO2/c8-4-5-1-6(9)3-7-2-5/h1-4,9H
• InChIKey: LMCXPBAARDWGRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxypyridine-3-carbaldehyde
• IUPAC Traditional name: 5-hydroxypyridine-3-carbaldehyde
• Synonyms: 5-Hydroxypyridine-3-carboxaldehyde; 3-Formyl-5-hydroxypyridine; 5-Hydroxynicotinaldehyde

Database IDs

• CAS Number: 1060804-48-9
• PubChem SID: 162076568
• PubChem CID: 46911837

CALCULATED PROPERTIES

• Acid pKa: 8.118267
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15172419
• LogD (pH = 7.4): 0.089956485
• Log P: 0.16451041
• Molar Refractivity: 32.466 cm^3
• Polarizability: 11.959907 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 98%