5-fluoropyrimidine-2,4,6-triol

• ChemBase ID: 294937
• Molecular Formular: C4H3FN2O3
• Molecular Mass: 146.0766232
• Monoisotopic Mass: 146.01277019
• SMILES: Oc1nc(O)c(F)c(O)n1
• Canonical SMILES: Oc1nc(O)c(c(n1)O)F
• InChI: InChI=1S/C4H3FN2O3/c5-1-2(8)6-4(10)7-3(1)9/h(H3,6,7,8,9,10)
• InChIKey: RJCPGIDCCOBOPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoropyrimidine-2,4,6-triol
• IUPAC Traditional name: 5-fluoropyrimidine-2,4,6-triol
• Synonyms: 5-Fluoropyrimidine-2,4,6-triol

Database IDs

• CAS Number: 767-80-6
• MDL Number: MFCD11520460
• PubChem SID: 180680468
• PubChem CID: 20295827

CALCULATED PROPERTIES

• Acid pKa: 10.985457
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1494411
• LogD (pH = 7.4): 1.1493317
• Log P: 1.1494426
• Molar Refractivity: 29.4544 cm^3
• Polarizability: 10.469172 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%