4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoic acid

• ChemBase ID: 257566
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: N1C(=O)C(NC1=O)(c1ccc(C(=O)O)cc1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C11H10N2O4/c1-11(9(16)12-10(17)13-11)7-4-2-6(3-5-7)8(14)15/h2-5H,1H3,(H,14,15)(H2,12,13,16,17)
• InChIKey: GQOVIFKCRUPMQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoic acid
• IUPAC Traditional name: 4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoic acid
• Synonyms: 4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoic acid

Database IDs

• MDL Number: MFCD20731085
• PubChem SID: 164313476
• PubChem CID: 23136837

CALCULATED PROPERTIES

• Acid pKa: 4.062772
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8727792
• LogD (pH = 7.4): -2.54708
• Log P: 0.57655776
• Molar Refractivity: 57.3735 cm^3
• Polarizability: 21.819715 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 0.789

Product Information

• Purity: 95%