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

• ChemBase ID: 114456
• Molecular Formular: C11H7FN2O4
• Molecular Mass: 250.1826832
• Monoisotopic Mass: 250.03898493
• SMILES: n1(c(=O)c(c[nH]c1=O)C(=O)O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1c(=O)[nH]cc(c1=O)C(=O)O
• InChI: InChI=1S/C11H7FN2O4/c12-6-2-1-3-7(4-6)14-9(15)8(10(16)17)5-13-11(14)18/h1-5H,(H,13,18)(H,16,17)
• InChIKey: CYENZUTWHDQEDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091640
• PubChem SID: 162099426
• PubChem CID: 52903496

CALCULATED PROPERTIES

• Acid pKa: 2.7437901
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9338176
• LogD (pH = 7.4): -2.7426853
• Log P: 0.7562885
• Molar Refractivity: 56.9343 cm^3
• Polarizability: 21.390114 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.504

Product Information

• Purity: 95%