2-(4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetic acid

• ChemBase ID: 244831
• Molecular Formular: C10H16N2O4
• Molecular Mass: 228.24504
• Monoisotopic Mass: 228.111007
• SMILES: N1(C(=O)NC(C1=O)(CCCC)C)CC(=O)O
• Canonical SMILES: CCCCC1(C)NC(=O)N(C1=O)CC(=O)O
• InChI: InChI=1S/C10H16N2O4/c1-3-4-5-10(2)8(15)12(6-7(13)14)9(16)11-10/h3-6H2,1-2H3,(H,11,16)(H,13,14)
• InChIKey: MFUUGZZBWSZXNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06384310
• PubChem SID: 164300741
• PubChem CID: 4961811

CALCULATED PROPERTIES

• Acid pKa: 3.9039905
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.93722075
• LogD (pH = 7.4): -2.5469213
• Log P: 0.66462874
• Molar Refractivity: 54.9606 cm^3
• Polarizability: 21.493929 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 0.143

Product Information

• Purity: 95%