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

• ChemBase ID: 18820
• Molecular Formular: C8H12N2O4
• Molecular Mass: 200.19188
• Monoisotopic Mass: 200.07970687
• SMILES: N1(C(=O)NC(C1=O)(CC)C)CC(=O)O
• Canonical SMILES: CCC1(C)NC(=O)N(C1=O)CC(=O)O
• InChI: InChI=1S/C8H12N2O4/c1-3-8(2)6(13)10(4-5(11)12)7(14)9-8/h3-4H2,1-2H3,(H,9,14)(H,11,12)
• InChIKey: XXYIIPIBFCYMDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetic acid
• IUPAC Traditional name: (4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetic acid
• Synonyms: (4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetic acid; (4-Ethyl-4-methyl-2,5-dioxo-imidazolidin-1-yl)-acetic acid

Database IDs

• MDL Number: MFCD06357407
• PubChem SID: 160982127
• PubChem CID: 3860988

CALCULATED PROPERTIES

• Acid pKa: 3.7248049
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9993505
• LogD (pH = 7.4): -3.5198548
• Log P: -0.22450857
• Molar Refractivity: 45.7586 cm^3
• Polarizability: 17.867834 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): -0.915

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%