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

• ChemBase ID: 114461
• Molecular Formular: C11H6ClFN2O4
• Molecular Mass: 284.6277432
• Monoisotopic Mass: 284.00001258
• SMILES: n1(c(=O)c(c[nH]c1=O)C(=O)O)c1cc(c(cc1)F)Cl
• Canonical SMILES: Clc1cc(ccc1F)n1c(=O)[nH]cc(c1=O)C(=O)O
• InChI: InChI=1S/C11H6ClFN2O4/c12-7-3-5(1-2-8(7)13)15-9(16)6(10(17)18)4-14-11(15)19/h1-4H,(H,14,19)(H,17,18)
• InChIKey: NUTUXZQYAIADHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091645
• PubChem SID: 162099744
• PubChem CID: 52903506

CALCULATED PROPERTIES

• Acid pKa: 2.5538785
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4867493
• LogD (pH = 7.4): -2.1494665
• Log P: 1.3603332
• Molar Refractivity: 61.7391 cm^3
• Polarizability: 23.395826 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.094

Product Information

• Purity: 95%