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

• ChemBase ID: 293395
• Molecular Formular: C5H5FN2O2
• Molecular Mass: 144.1038032
• Monoisotopic Mass: 144.03350563
• SMILES: O=c1[nH]c(OC)ncc1F
• Canonical SMILES: COc1ncc(c(=O)[nH]1)F
• InChI: InChI=1S/C5H5FN2O2/c1-10-5-7-2-3(6)4(9)8-5/h2H,1H3,(H,7,8,9)
• InChIKey: VMIFBCPINLZNNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-methoxy-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-fluoro-2-methoxy-3H-pyrimidin-4-one
• Synonyms: 5-Fluoro-2-methoxypyrimidin-4(3H)-one

Database IDs

• CAS Number: 1480-96-2
• MDL Number: MFCD04972330
• PubChem SID: 180678926
• PubChem CID: 352550

CALCULATED PROPERTIES

• Acid pKa: 8.594163
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2762738
• LogD (pH = 7.4): 0.25281814
• Log P: 0.27658343
• Molar Refractivity: 31.4451 cm^3
• Polarizability: 11.547678 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%