1-(6-hydroxypyridin-3-yl)ethan-1-one

• ChemBase ID: 287753
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: CC(=O)c1ccc(O)nc1
• Canonical SMILES: Oc1ccc(cn1)C(=O)C
• InChI: InChI=1S/C7H7NO2/c1-5(9)6-2-3-7(10)8-4-6/h2-4H,1H3,(H,8,10)
• InChIKey: OMNAPXPEWSOPER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-hydroxypyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-hydroxypyridin-3-yl)ethanone
• Synonyms: 1-(6-Hydroxypyridin-3-yl)ethanone; 2-HYDROXY-5-ACETYLPYRIDINE

Database IDs

• CAS Number: 1124-29-4
• PubChem SID: 180673284
• PubChem CID: 15882189

CALCULATED PROPERTIES

• Acid pKa: 9.598701
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60406363
• LogD (pH = 7.4): 0.6014086
• Log P: 0.6041131
• Molar Refractivity: 36.5983 cm^3
• Polarizability: 13.791506 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%