5-fluoro-3,4-dihydropyrimidin-4-one

• ChemBase ID: 294444
• Molecular Formular: C4H3FN2O
• Molecular Mass: 114.0778232
• Monoisotopic Mass: 114.02294095
• SMILES: O=c1[nH]cncc1F
• Canonical SMILES: Fc1cnc[nH]c1=O
• InChI: InChI=1S/C4H3FN2O/c5-3-1-6-2-7-4(3)8/h1-2H,(H,6,7,8)
• InChIKey: NBAHQCCWEKHGTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-fluoro-3H-pyrimidin-4-one
• Synonyms: 5-Fluoro-4-hydroxypyrimidine

Database IDs

• CAS Number: 671-35-2
• MDL Number: MFCD00223674
• PubChem SID: 180679975
• PubChem CID: 101497

CALCULATED PROPERTIES

• Acid pKa: 10.008364
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.35835174
• LogD (pH = 7.4): -0.35928652
• Log P: -0.35833976
• Molar Refractivity: 25.0621 cm^3
• Polarizability: 8.969264 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%