4-hydroxypyridine-3-carbaldehyde

• ChemBase ID: 802122
• Molecular Formular: C6H5NO2
• Molecular Mass: 123.1094
• Monoisotopic Mass: 123.03202841
• SMILES: n1cc(c(cc1)O)C=O
• Canonical SMILES: O=Cc1cnccc1O
• InChI: InChI=1S/C6H5NO2/c8-4-5-3-7-2-1-6(5)9/h1-4H,(H,7,9)
• InChIKey: IYPSYYLXHFGFPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxypyridine-3-carbaldehyde
• IUPAC Traditional name: 4-hydroxypyridine-3-carbaldehyde
• Synonyms: 4-HYDROXYPYRIDINE-3-CARBOXALDEHYDE

Database IDs

• CAS Number: 89380-70-1

CALCULATED PROPERTIES

• Acid pKa: 9.0243025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8140034
• LogD (pH = 7.4): 0.8045243
• Log P: 0.8145104
• Molar Refractivity: 32.466 cm^3
• Polarizability: 11.958166 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%