4,6-dihydroxypyridine-3-carbaldehyde

• ChemBase ID: 814229
• Molecular Formular: C6H5NO3
• Molecular Mass: 139.1088
• Monoisotopic Mass: 139.02694303
• SMILES: c1(c(cnc(c1)O)C=O)O
• Canonical SMILES: Oc1cc(O)ncc1C=O
• InChI: InChI=1S/C6H5NO3/c8-3-4-2-7-6(10)1-5(4)9/h1-3H,(H2,7,9,10)
• InChIKey: WXTBDRLXIYSSON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dihydroxypyridine-3-carbaldehyde
• IUPAC Traditional name: 4,6-dihydroxypyridine-3-carbaldehyde
• Synonyms: 4,6-dihydroxynicotinaldehyde

Database IDs

• CAS Number: 1196154-32-1

CALCULATED PROPERTIES

• Acid pKa: 8.820081
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1051941
• LogD (pH = 7.4): 1.0894821
• Log P: 1.1054026
• Molar Refractivity: 34.7604 cm^3
• Polarizability: 12.626888 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%