1-[6-(hydroxymethyl)pyridin-2-yl]ethan-1-one

• ChemBase ID: 804548
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C(=O)(C)c1nc(ccc1)CO
• Canonical SMILES: OCc1cccc(n1)C(=O)C
• InChI: InChI=1S/C8H9NO2/c1-6(11)8-4-2-3-7(5-10)9-8/h2-4,10H,5H2,1H3
• InChIKey: HQJHOZUEJWJPKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(hydroxymethyl)pyridin-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[6-(hydroxymethyl)pyridin-2-yl]ethanone
• Synonyms: 1-(6-HYDROXYMETHYL-PYRIDIN-2-YL)-ETHANONE

Database IDs

• CAS Number: 135450-43-0

CALCULATED PROPERTIES

• Acid pKa: 14.0783615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.012898041
• LogD (pH = 7.4): 0.013189546
• Log P: 0.013193356
• Molar Refractivity: 40.2256 cm^3
• Polarizability: 15.636702 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%