1-(3-hydroxypyridin-2-yl)ethan-1-one

• ChemBase ID: 288555
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: CC(=O)c1ncccc1O
• Canonical SMILES: CC(=O)c1ncccc1O
• InChI: InChI=1S/C7H7NO2/c1-5(9)7-6(10)3-2-4-8-7/h2-4,10H,1H3
• InChIKey: DYFSAZGSIBFUAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxypyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-hydroxypyridin-2-yl)ethanone
• Synonyms: 1-(3-Hydroxypyridin-2-yl)ethanone

Database IDs

• CAS Number: 13210-29-2
• MDL Number: MFCD08062669
• PubChem SID: 180674086
• PubChem CID: 14088947

CALCULATED PROPERTIES

• Acid pKa: 9.467264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0432945
• LogD (pH = 7.4): 1.0417997
• Log P: 1.0455059
• Molar Refractivity: 35.9128 cm^3
• Polarizability: 13.795713 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%