2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid

• ChemBase ID: 251850
• Molecular Formular: C12H11FN2O4
• Molecular Mass: 266.2251432
• Monoisotopic Mass: 266.07028506
• SMILES: N1(C(=O)NC(C1=O)(c1ccc(cc1)F)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)NC(C1=O)(C)c1ccc(cc1)F
• InChI: InChI=1S/C12H11FN2O4/c1-12(7-2-4-8(13)5-3-7)10(18)15(6-9(16)17)11(19)14-12/h2-5H,6H2,1H3,(H,14,19)(H,16,17)
• InChIKey: BYNVPEAJZWNGHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid
• IUPAC Traditional name: [4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid
• Synonyms: [4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid

Database IDs

• MDL Number: MFCD08729200
• PubChem SID: 164307760
• PubChem CID: 16227028

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -1.2413907
• LogD (pH = 7.4): -2.617021
• Log P: 0.7633361
• Molar Refractivity: 61.315 cm^3
• Polarizability: 23.464638 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.4864323
• H Acceptors: 4

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): -0.062

Product Information

• Purity: 95%