1-[(2,2,2-2H3)ethyl]-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 168225
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: C1=CC(=O)N(C1=O)CC
• Canonical SMILES: CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3
• InChIKey: HDFGOPSGAURCEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,2,2-^2H₃)ethyl]-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-[(2,2,2-^2H₃)ethyl]pyrrole-2,5-dione
• Synonyms: 1-(Ethyl-d3)-1H-pyrrole-2,5-dione; Ethylmaleimide-d3; Maleic Acid N-Ethylimide-d3; NEM-d3; NSC 7638-d3; N-Ethyl-d3 Maleimide

Database IDs

• PubChem SID: 162262357
• PubChem CID: 71316458

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.055418905
• LogD (pH = 7.4): -0.055418905
• Log P: -0.055418905
• Molar Refractivity: 32.9967 cm^3
• Polarizability: 12.134697 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E817902

Reagent for the covalent modification of cysteine residues in proteins.NEM gives a clear solution in ethanol at 50 mg/ml. NEM dissolves in water (>50 mg in 4 ml); however, aqueous solutions are unstable. The rate of hydrolysis is pseudo-first order and si

REFERENCES

• Sheehan, M., et al.: J. Cell Biol., 106, 1 (1988)
• Vogel, K., et al.: J. Biol. Chem., 275, 2959 (1988)
• Ramos, C., et al.: Biochem. J., 400, 393 (1988)