2-ethoxy-5-fluoropyrimidin-4-ol

• ChemBase ID: 93371
• Molecular Formular: C6H7FN2O2
• Molecular Mass: 158.1303832
• Monoisotopic Mass: 158.04915569
• SMILES: n1c(c(cnc1OCC)F)O
• Canonical SMILES: CCOc1ncc(c(n1)O)F
• InChI: InChI=1S/C6H7FN2O2/c1-2-11-6-8-3-4(7)5(10)9-6/h3H,2H2,1H3,(H,8,9,10)
• InChIKey: XREDGJFKPWBNRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-fluoropyrimidin-4-ol
• IUPAC Traditional name: 2-ethoxy-5-fluoropyrimidin-4-ol
• Synonyms: 2-Ethoxy-5-fluoro-4-hydroxypyrimidine

Database IDs

• MDL Number: MFCD03788500
• PubChem SID: 162080056
• PubChem CID: 92041

CALCULATED PROPERTIES

• Acid pKa: 11.757456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3612515
• LogD (pH = 7.4): 1.3612336
• Log P: 1.3612523
• Molar Refractivity: 36.3909 cm^3
• Polarizability: 13.373595 Å^3
• Polar Surface Area: 55.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant