ethyl 2-(2,4,5-trioxoimidazolidin-1-yl)acetate

• ChemBase ID: 42369
• Molecular Formular: C7H8N2O5
• Molecular Mass: 200.14882
• Monoisotopic Mass: 200.04332137
• SMILES: N1(C(=O)NC(=O)C1=O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CN1C(=O)NC(=O)C1=O
• InChI: InChI=1S/C7H8N2O5/c1-2-14-4(10)3-9-6(12)5(11)8-7(9)13/h2-3H2,1H3,(H,8,11,13)
• InChIKey: AGEBXKKZQBCBAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2,4,5-trioxoimidazolidin-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(2,4,5-trioxoimidazolidin-1-yl)acetate
• Synonyms: Ethyl 2-(2,4,5-trioxo-1-imidazolidinyl)acetate; Ethyl (2,4,5-trioxoimidazolidin-1-yl)acetate

Database IDs

• CAS Number: 89694-35-9
• MDL Number: MFCD00665817
• PubChem SID: 162047132
• PubChem CID: 2736482

CALCULATED PROPERTIES

• Acid pKa: 7.3150654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0058383
• LogD (pH = 7.4): -1.3389053
• Log P: -0.999316
• Molar Refractivity: 41.9246 cm^3
• Polarizability: 16.480385 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162 °C; 160-162°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%