ethyl 2-(2,5-dioxoimidazolidin-1-yl)acetate

• ChemBase ID: 234955
• Molecular Formular: C7H10N2O4
• Molecular Mass: 186.1653
• Monoisotopic Mass: 186.06405681
• SMILES: N1(C(=O)NCC1=O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C7H10N2O4/c1-2-13-6(11)4-9-5(10)3-8-7(9)12/h2-4H2,1H3,(H,8,12)
• InChIKey: GNXORIGNFLSKCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2,5-dioxoimidazolidin-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(2,5-dioxoimidazolidin-1-yl)acetate
• Synonyms: ethyl (2,5-dioxoimidazolidin-1-yl)acetate

Database IDs

• CAS Number: 117043-46-6
• MDL Number: MFCD06357822
• PubChem SID: 164290865
• PubChem CID: 2512407

CALCULATED PROPERTIES

• Acid pKa: 11.870953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2458593
• LogD (pH = 7.4): -1.2458736
• Log P: -1.245859
• Molar Refractivity: 41.5451 cm^3
• Polarizability: 16.290632 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): -1.577

Product Information

• Purity: 95%