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

• ChemBase ID: 25263
• Molecular Formular: C7H10N2O4
• Molecular Mass: 186.1653
• Monoisotopic Mass: 186.06405681
• SMILES: C1(=O)NC(=O)C(N1CC(=O)O)(C)C
• Canonical SMILES: OC(=O)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C7H10N2O4/c1-7(2)5(12)8-6(13)9(7)3-4(10)11/h3H2,1-2H3,(H,10,11)(H,8,12,13)
• InChIKey: SOIADDHHXRYVFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetic acid
• IUPAC Traditional name: (5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetic acid
• Synonyms: 2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetic acid; (5,5-Dimethyl-2,4-dioxoimidazolidin-1-yl)-acetic acid; (5,5-dimethyl-2,4-dioxo-1-imidazolidinyl)acetic acid

Database IDs

• CAS Number: 64942-63-8
• MDL Number: MFCD08457314
• PubChem SID: 160988570
• PubChem CID: 22074113

CALCULATED PROPERTIES

• Acid pKa: 3.620721
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6224003
• LogD (pH = 7.4): -4.083095
• Log P: -0.747031
• Molar Refractivity: 41.2346 cm^3
• Polarizability: 16.063112 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.119

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%