3-(2,4-difluorophenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

• ChemBase ID: 114463
• Molecular Formular: C11H6F2N2O4
• Molecular Mass: 268.1731464
• Monoisotopic Mass: 268.02956312
• SMILES: n1(c(=O)c(c[nH]c1=O)C(=O)O)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1c(=O)[nH]cc(c1=O)C(=O)O
• InChI: InChI=1S/C11H6F2N2O4/c12-5-1-2-8(7(13)3-5)15-9(16)6(10(17)18)4-14-11(15)19/h1-4H,(H,14,19)(H,17,18)
• InChIKey: CWIHFAPAYKHYAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-difluorophenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
• IUPAC Traditional name: 1-(2,4-difluorophenyl)-2,6-dioxo-3H-pyrimidine-5-carboxylic acid
• Synonyms: 3-(2,4-difluorophenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD21091647
• PubChem SID: 162099788
• PubChem CID: 52903510

CALCULATED PROPERTIES

• Acid pKa: 2.5519667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9492753
• LogD (pH = 7.4): -2.610895
• Log P: 0.89899045
• Molar Refractivity: 57.1507 cm^3
• Polarizability: 21.249493 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.655

Product Information

• Purity: 95%