3-[(2,2,2-2H3)ethyl]-3-methylpyrrolidine-2,5-dione

• ChemBase ID: 168297
• Molecular Formular: C7H11NO2
• Molecular Mass: 141.16774
• Monoisotopic Mass: 141.0789786
• SMILES: C1C(C(=O)NC1=O)(CC)C
• Canonical SMILES: CC1(CC)CC(=O)NC1=O
• InChI: InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)
• InChIKey: HAPOVYFOVVWLRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,2,2-^2H₃)ethyl]-3-methylpyrrolidine-2,5-dione
• IUPAC Traditional name: 3-[(2,2,2-^2H₃)ethyl]-3-methylpyrrolidine-2,5-dione
• Synonyms: 3-(Ethyl-d3)-3-methyl-2,5-pyrrolidinedione; 2-(Ethyl-d3)-2-methylsuccinimide; Atysmal-d3; Capitus-d3; Emeside-d3; Etosuximid-d3; H 940; -d3 Mesentol-d3; NSC 64013-d3; Simatin-d3; Succimal-d3; Succimitin-d3; Suxilep-d3; Suximal-d3; Ethosuximide-d3

Database IDs

• CAS Number: 1189703-33-0
• PubChem SID: 162262429
• PubChem CID: 46781517

CALCULATED PROPERTIES

• Acid pKa: 10.726963
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.55009514
• LogD (pH = 7.4): 0.5498955
• Log P: 0.5500977
• Molar Refractivity: 35.9579 cm^3
• Polarizability: 14.211085 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 42-44°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - E890442

Anticonvulsant.

REFERENCES

• Sato, S., et al.: Neurology, 32, 157 (1982)
• Wallance, S.J., et al.: Neurol. Clin., 4, 601 (1982)