1-(2-fluoro-5-methoxypyridin-3-yl)ethan-1-one

• ChemBase ID: 801593
• Molecular Formular: C8H8FNO2
• Molecular Mass: 169.1530232
• Monoisotopic Mass: 169.05390672
• SMILES: C(=O)(C)c1c(ncc(c1)OC)F
• Canonical SMILES: COc1cnc(c(c1)C(=O)C)F
• InChI: InChI=1S/C8H8FNO2/c1-5(11)7-3-6(12-2)4-10-8(7)9/h3-4H,1-2H3
• InChIKey: ZHBWHMOIJYRBIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-5-methoxypyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-fluoro-5-methoxypyridin-3-yl)ethanone
• Synonyms: 1-(2-FLUORO-5-METHOXYPYRIDIN-3-YL)ETHANONE

CALCULATED PROPERTIES

• Acid pKa: 14.592017
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.69218224
• LogD (pH = 7.4): 0.69218224
• Log P: 0.69218224
• Molar Refractivity: 41.9982 cm^3
• Polarizability: 15.446117 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%