1-(3-hydroxypyridin-4-yl)ethan-1-one

• ChemBase ID: 289271
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: CC(=O)c1c(O)cncc1
• Canonical SMILES: CC(=O)c1ccncc1O
• InChI: InChI=1S/C7H7NO2/c1-5(9)6-2-3-8-4-7(6)10/h2-4,10H,1H3
• InChIKey: REYSBWKWFPSDDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxypyridin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-hydroxypyridin-4-yl)ethanone
• Synonyms: 1-(3-Hydroxypyridin-4-yl)ethanone

Database IDs

• CAS Number: 30152-05-7
• MDL Number: MFCD18256467
• PubChem SID: 180674802
• PubChem CID: 12803989

CALCULATED PROPERTIES

• Acid pKa: 9.349645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.65574735
• LogD (pH = 7.4): 0.65472394
• Log P: 0.6596556
• Molar Refractivity: 36.2848 cm^3
• Polarizability: 13.791164 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%