1-(5-ethoxypyridin-3-yl)ethan-1-one

• ChemBase ID: 807311
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)(C)c1cncc(c1)OCC
• Canonical SMILES: CCOc1cncc(c1)C(=O)C
• InChI: InChI=1S/C9H11NO2/c1-3-12-9-4-8(7(2)11)5-10-6-9/h4-6H,3H2,1-2H3
• InChIKey: FWMYUDQZKUQYRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-ethoxypyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-ethoxypyridin-3-yl)ethanone
• Synonyms: 1-(5-ETHOXYPYRIDIN-3-YL)ETHANONE

CALCULATED PROPERTIES

• Acid pKa: 15.413317
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5087453
• LogD (pH = 7.4): 0.5123119
• Log P: 0.5123576
• Molar Refractivity: 45.5157 cm^3
• Polarizability: 17.530079 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%