2-amino-5-fluoropyrimidine-4,6-diol

• ChemBase ID: 54888
• Molecular Formular: C4H4FN3O2
• Molecular Mass: 145.0918632
• Monoisotopic Mass: 145.0287546
• SMILES: c1(nc(c(c(n1)O)F)O)N
• Canonical SMILES: Nc1nc(O)c(c(n1)O)F
• InChI: InChI=1S/C4H4FN3O2/c5-1-2(9)7-4(6)8-3(1)10/h(H4,6,7,8,9,10)
• InChIKey: XCKBZBJTAFWAEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-fluoropyrimidine-4,6-diol
• IUPAC Traditional name: 2-amino-5-fluoropyrimidine-4,6-diol
• Synonyms: 2-Amino-5-fluoropyrimidine-4,6-diol

Database IDs

• CAS Number: 669-96-5
• MDL Number: MFCD11870220
• PubChem SID: 162059651
• PubChem CID: 233888

CALCULATED PROPERTIES

• Acid pKa: 11.915145
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6240814
• LogD (pH = 7.4): 0.6240688
• Log P: 0.62408185
• Molar Refractivity: 32.1739 cm^3
• Polarizability: 10.910516 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%