4-hydroxypyridine-2-carbaldehyde

• ChemBase ID: 801141
• Molecular Formular: C6H5NO2
• Molecular Mass: 123.1094
• Monoisotopic Mass: 123.03202841
• SMILES: n1c(cc(cc1)O)C=O
• Canonical SMILES: Oc1cc(C=O)ncc1
• InChI: InChI=1S/C6H5NO2/c8-4-5-3-6(9)1-2-7-5/h1-4H,(H,7,9)
• InChIKey: KBYYSTCVMSMKSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxypyridine-2-carbaldehyde
• IUPAC Traditional name: 4-hydroxypyridine-2-carbaldehyde
• Synonyms: 4-HYDROXY-PYRIDINE-2-CARBALDEHYDE

Database IDs

• CAS Number: 1060809-85-9

CALCULATED PROPERTIES

• Acid pKa: 9.583895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8383643
• LogD (pH = 7.4): 0.8362627
• Log P: 0.8390535
• Molar Refractivity: 32.0808 cm^3
• Polarizability: 11.961114 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%