5-fluoro-6-imino-1,6-dihydropyrimidin-2-ol

• ChemBase ID: 797557
• Molecular Formular: C4H4FN3O
• Molecular Mass: 129.0924632
• Monoisotopic Mass: 129.03383998
• SMILES: Oc1ncc(F)c(=N)[nH]1
• Canonical SMILES: Oc1ncc(c(=N)[nH]1)F
• InChI: InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)
• InChIKey: XRECTZIEBJDKEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-6-imino-1,6-dihydropyrimidin-2-ol
• IUPAC Traditional name: fluorocytosine
• Synonyms: Fluorocytosine

Database IDs

• CAS Number: 2022-85-7

CALCULATED PROPERTIES

• Acid pKa: 5.4688063
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.03045548
• LogD (pH = 7.4): -1.6386836
• Log P: 0.28751755
• Molar Refractivity: 39.1659 cm^3
• Polarizability: 10.263867 Å^3
• Polar Surface Area: 68.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%