2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2,2-difluoroacetic acid

• ChemBase ID: 283983
• Molecular Formular: C6H4F2N2O4
• Molecular Mass: 206.1037664
• Monoisotopic Mass: 206.01391306
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(C(=O)O)(F)F
• Canonical SMILES: OC(=O)C(c1c[nH]c(=O)[nH]c1=O)(F)F
• InChI: InChI=1S/C6H4F2N2O4/c7-6(8,4(12)13)2-1-9-5(14)10-3(2)11/h1H,(H,12,13)(H2,9,10,11,14)
• InChIKey: LLWKVIGWHGSBNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2,2-difluoroacetic acid
• IUPAC Traditional name: (2,4-dioxo-1,3-dihydropyrimidin-5-yl)difluoroacetic acid
• Synonyms: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2,2-difluoroacetic acid

Database IDs

• MDL Number: MFCD22056450
• PubChem SID: 180669514
• PubChem CID: 72125205

CALCULATED PROPERTIES

• Acid pKa: 2.5685837
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.4023077
• LogD (pH = 7.4): -4.127638
• Log P: -0.5674052
• Molar Refractivity: 36.7116 cm^3
• Polarizability: 13.923862 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): -1.088

Product Information

• Purity: 95%