5-fluoropyrimidine-4,6-diol

• ChemBase ID: 54887
• Molecular Formular: C4H3FN2O2
• Molecular Mass: 130.0772232
• Monoisotopic Mass: 130.01785557
• SMILES: c1nc(c(c(n1)O)F)O
• Canonical SMILES: Oc1ncnc(c1F)O
• InChI: InChI=1S/C4H3FN2O2/c5-2-3(8)6-1-7-4(2)9/h1H,(H2,6,7,8,9)
• InChIKey: XGSFAIWGUAFXSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoropyrimidine-4,6-diol
• IUPAC Traditional name: 5-fluoropyrimidine-4,6-diol
• Synonyms: 5-Fluoropyrimidine-4,6-diol

Database IDs

• CAS Number: 106615-61-6
• MDL Number: MFCD09033260
• PubChem SID: 162059650
• PubChem CID: 11182621

CALCULATED PROPERTIES

• Acid pKa: 10.789199
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7742196
• LogD (pH = 7.4): 0.77404755
• Log P: 0.77422184
• Molar Refractivity: 27.5275 cm^3
• Polarizability: 9.729477 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >96%; 96%