3-[1-(2,4-difluorophenyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid

• ChemBase ID: 271797
• Molecular Formular: C12H10F2N2O4
• Molecular Mass: 284.2156064
• Monoisotopic Mass: 284.06086325
• SMILES: N1(C(=O)NC(C1=O)CCC(=O)O)c1c(cc(cc1)F)F
• Canonical SMILES: OC(=O)CCC1NC(=O)N(C1=O)c1ccc(cc1F)F
• InChI: InChI=1S/C12H10F2N2O4/c13-6-1-3-9(7(14)5-6)16-11(19)8(15-12(16)20)2-4-10(17)18/h1,3,5,8H,2,4H2,(H,15,20)(H,17,18)
• InChIKey: PPLJSQCUFDWYHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,4-difluorophenyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid
• IUPAC Traditional name: 3-[1-(2,4-difluorophenyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid
• Synonyms: 3-[1-(2,4-difluorophenyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid

Database IDs

• MDL Number: MFCD13744126
• PubChem SID: 164327707
• PubChem CID: 43624647

CALCULATED PROPERTIES

• Acid pKa: 3.5079026
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0516444
• LogD (pH = 7.4): -2.4405797
• Log P: 0.93243146
• Molar Refractivity: 61.4375 cm^3
• Polarizability: 23.29796 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): -0.039

Product Information

• Purity: 95%