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

• ChemBase ID: 288667
• Molecular Formular: C6H6FNO
• Molecular Mass: 127.1163432
• Monoisotopic Mass: 127.04334204
• SMILES: Cn1cc(F)ccc1=O
• Canonical SMILES: Fc1ccc(=O)n(c1)C
• InChI: InChI=1S/C6H6FNO/c1-8-4-5(7)2-3-6(8)9/h2-4H,1H3
• InChIKey: MZSVPTRXUHRPHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-fluoro-1-methylpyridin-2-one
• Synonyms: 5-Fluoro-1-methylpyridin-2(1H)-one

Database IDs

• CAS Number: 51173-06-9
• PubChem SID: 180674198
• PubChem CID: 12909037

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.28779167
• LogD (pH = 7.4): 0.28779167
• Log P: 0.28779167
• Molar Refractivity: 33.0698 cm^3
• Polarizability: 11.549648 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%