2-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)-1,2,3,6-tetrahydropyrimidin-1-yl]acetic acid

• ChemBase ID: 250729
• Molecular Formular: C10H11FN2O5
• Molecular Mass: 258.2031432
• Monoisotopic Mass: 258.06519968
• SMILES: n1(c(=O)n(cc(c1=O)F)C1OCCC1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(=O)n(cc(c1=O)F)C1CCCO1
• InChI: InChI=1S/C10H11FN2O5/c11-6-4-12(7-2-1-3-18-7)10(17)13(9(6)16)5-8(14)15/h4,7H,1-3,5H2,(H,14,15)
• InChIKey: XPFDWZAZTFWOQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)-1,2,3,6-tetrahydropyrimidin-1-yl]acetic acid
• IUPAC Traditional name: [5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidin-1-yl]acetic acid
• Synonyms: (5-fluoro-2,6-dioxo-3-tetrahydrofuran-2-yl-3,6-dihydropyrimidin-1(2H)-yl)acetic acid

Database IDs

• MDL Number: MFCD07685851
• PubChem SID: 164306639
• PubChem CID: 16226806

CALCULATED PROPERTIES

• Acid pKa: 3.6047955
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1652458
• LogD (pH = 7.4): -3.615874
• Log P: -0.27451408
• Molar Refractivity: 55.4827 cm^3
• Polarizability: 21.19107 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): -2.279

Product Information

• Purity: 95%