4-amino-5-fluoropyrimidin-2-ol

• ChemBase ID: 106190
• Molecular Formular: C4H4FN3O
• Molecular Mass: 129.0924632
• Monoisotopic Mass: 129.03383998
• SMILES: Nc1nc(O)ncc1F
• Canonical SMILES: Oc1ncc(c(n1)N)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: 4-amino-5-fluoropyrimidin-2-ol
• IUPAC Traditional name: 4-amino-5-fluoropyrimidin-2-ol
• Synonyms: 4-Amino-5-fluoro-2-hydroxypyrimidine; Flucystine; 5-FLUOROCYTOSINE

Database IDs

• CAS Number: 2022-85-7
• EC Number: 217-968-7
• PubChem SID: 162087692
• PubChem CID: 3366

CALCULATED PROPERTIES

• Acid pKa: 13.226576
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3331689
• LogD (pH = 7.4): 0.33318877
• Log P: 0.33318967
• Molar Refractivity: 29.8795 cm^3
• Polarizability: 10.188659 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• RTECS: HA6040000