5-fluoro-1,2-dihydropyridin-2-one

• ChemBase ID: 796878
• Molecular Formular: C5H4FNO
• Molecular Mass: 113.0897632
• Monoisotopic Mass: 113.02769197
• SMILES: [nH]1c(=O)ccc(c1)F
• Canonical SMILES: Fc1ccc(=O)[nH]c1
• InChI: InChI=1S/C5H4FNO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)
• InChIKey: KLULSYPVWLJZAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-fluoro-1H-pyridin-2-one
• Synonyms: 5-Fluoropyridin-2(1H)-one

Database IDs

• CAS Number: 51173-05-8

CALCULATED PROPERTIES

• Acid pKa: 9.724767
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.064092666
• LogD (pH = 7.4): 0.062298868
• Log P: 0.06411559
• Molar Refractivity: 28.1731 cm^3
• Polarizability: 9.737785 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%