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

• ChemBase ID: 241083
• Molecular Formular: C12H11BrN2O4
• Molecular Mass: 327.13074
• Monoisotopic Mass: 325.99021884
• SMILES: N1(C(=O)NC(C1=O)(c1ccc(cc1)Br)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)NC(C1=O)(C)c1ccc(cc1)Br
• InChI: InChI=1S/C12H11BrN2O4/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: VSLWZARQHIUHNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12622610
• PubChem SID: 164296993
• PubChem CID: 10969471

CALCULATED PROPERTIES

• Acid pKa: 2.9500942
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1184636
• LogD (pH = 7.4): -2.0918894
• Log P: 1.3893868
• Molar Refractivity: 68.7214 cm^3
• Polarizability: 26.649218 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 2.035

Product Information

• Purity: 95%