1-(5-fluoropyrimidin-2-yl)ethan-1-one

• ChemBase ID: 289968
• Molecular Formular: C6H5FN2O
• Molecular Mass: 140.1151032
• Monoisotopic Mass: 140.03859101
• SMILES: CC(=O)c1ncc(F)cn1
• Canonical SMILES: CC(=O)c1ncc(cn1)F
• InChI: InChI=1S/C6H5FN2O/c1-4(10)6-8-2-5(7)3-9-6/h2-3H,1H3
• InChIKey: NNJJXGKCENQOJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-fluoropyrimidin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-fluoropyrimidin-2-yl)ethanone
• Synonyms: 1-(5-Fluoropyrimidin-2-yl)ethanone

Database IDs

• CAS Number: 905587-44-2
• PubChem SID: 180675499
• PubChem CID: 50994815

CALCULATED PROPERTIES

• Acid pKa: 13.935039
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.35949045
• LogD (pH = 7.4): 0.35949036
• Log P: 0.35949048
• Molar Refractivity: 33.0024 cm^3
• Polarizability: 12.080966 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%