2-ethoxy-5-fluoro-3,4-dihydropyrimidin-4-one

• ChemBase ID: 293687
• Molecular Formular: C6H7FN2O2
• Molecular Mass: 158.1303832
• Monoisotopic Mass: 158.04915569
• SMILES: O=c1[nH]c(OCC)ncc1F
• Canonical SMILES: CCOc1ncc(c(=O)[nH]1)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-fluoro-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-ethoxy-5-fluoro-3H-pyrimidin-4-one
• Synonyms: 2-Ethoxy-5-fluoropyrimidin-4(3H)-one

Database IDs

• CAS Number: 56177-80-1
• PubChem SID: 180679218
• PubChem CID: 92041

CALCULATED PROPERTIES

• Acid pKa: 8.587983
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6330773
• LogD (pH = 7.4): 0.6092972
• Log P: 0.6333914
• Molar Refractivity: 36.1937 cm^3
• Polarizability: 13.341982 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%