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

• ChemBase ID: 259113
• Molecular Formular: C11H9FN2O4
• Molecular Mass: 252.1985632
• Monoisotopic Mass: 252.054635
• SMILES: N1(C(=O)NC(C1=O)CC(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)CC1NC(=O)N(C1=O)c1ccc(cc1)F
• InChI: InChI=1S/C11H9FN2O4/c12-6-1-3-7(4-2-6)14-10(17)8(5-9(15)16)13-11(14)18/h1-4,8H,5H2,(H,13,18)(H,15,16)
• InChIKey: GTGJKPVEGYMXKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857947
• PubChem SID: 164315023
• PubChem CID: 42962351

CALCULATED PROPERTIES

• Acid pKa: 3.651365
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3447142
• LogD (pH = 7.4): -2.8233497
• Log P: 0.5010683
• Molar Refractivity: 56.4661 cm^3
• Polarizability: 21.644371 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): -0.711

Product Information

• Purity: 95%