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

• ChemBase ID: 18857
• Molecular Formular: C12H11FN2O4
• Molecular Mass: 266.2251432
• Monoisotopic Mass: 266.07028506
• SMILES: N1C(=O)C(NC1=O)(CCC(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)CCC1(NC(=O)NC1=O)c1ccc(cc1)F
• InChI: InChI=1S/C12H11FN2O4/c13-8-3-1-7(2-4-8)12(6-5-9(16)17)10(18)14-11(19)15-12/h1-4H,5-6H2,(H,16,17)(H2,14,15,18,19)
• InChIKey: WGUACCQFYCGTTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid
• IUPAC Traditional name: 3-[4-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid
• Synonyms: 3-[4-(4-Fluoro-phenyl)-2,5-dioxo-imidazolidin-4-yl]-propionic acid

Database IDs

• MDL Number: MFCD08445761
• PubChem SID: 160982164
• PubChem CID: 18523957

CALCULATED PROPERTIES

• Acid pKa: 3.9143252
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0568833
• LogD (pH = 7.4): -3.9372666
• Log P: 0.7085261
• Molar Refractivity: 61.1241 cm^3
• Polarizability: 23.464602 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false