4-ethyl-5-fluoropyrimidine hydrochloride

• ChemBase ID: 168578
• Molecular Formular: C6H8ClFN2
• Molecular Mass: 162.5925232
• Monoisotopic Mass: 162.03600417
• SMILES: c1ncc(c(n1)CC)F.Cl
• Canonical SMILES: CCc1ncncc1F.Cl
• InChI: InChI=1S/C6H7FN2.ClH/c1-2-6-5(7)3-8-4-9-6;/h3-4H,2H2,1H3;1H
• InChIKey: IWOPZQIHYWUWSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-fluoropyrimidine hydrochloride
• IUPAC Traditional name: 4-ethyl-5-fluoropyrimidine hydrochloride
• Synonyms: 4-Ethyl-5-fluoropyrimidine Hydrochloride

Database IDs

• PubChem SID: 162262710
• PubChem CID: 71316591

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.024331
• LogD (pH = 7.4): 1.0243433
• Log P: 1.0243434
• Molar Refractivity: 32.1571 cm^3
• Polarizability: 11.855529 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 75-79°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - E918000

A Voriconazole (V760000) impurity.

REFERENCES

• Rieke, R., et al.: Science, 246, 1260 (1989)
• Dickinson, R., et al.: Bioorg. Med. Chem. Lett., 6, 2031 (1989)