1,3-dimethyl-3-(2H5)phenylpyrrolidine-2,5-dione

• ChemBase ID: 173191
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: C1C(C(=O)N(C1=O)C)(c1ccccc1)C
• Canonical SMILES: CN1C(=O)CC(C1=O)(C)c1ccccc1
• InChI: InChI=1S/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3
• InChIKey: AJXPJJZHWIXJCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-3-(^2H₅)phenylpyrrolidine-2,5-dione
• IUPAC Traditional name: 1,3-dimethyl-3-(^2H₅)phenylpyrrolidine-2,5-dione
• Synonyms: 1,3-Dimethyl-3-(phenyl-d5)-2,5-pyrrolidinedione; (+/-)-Mesuximide-d5; 1,3-Dimethyl-3-(phenyl-d5)succinimide; Celontin-d5; Mesuximide-d5; Mesuximidum-d5; Methsuximid-d5; N,2-Dimethyl-2-(phenyl-d5)succinimide; PM 396-d5; Methsuximide-d5

Database IDs

• CAS Number: 1189980-63-9
• PubChem SID: 164229101
• PubChem CID: 46782174

CALCULATED PROPERTIES

• Acid pKa: 19.027071
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.463009
• LogD (pH = 7.4): 1.463009
• Log P: 1.463009
• Molar Refractivity: 56.3486 cm^3
• Polarizability: 21.948317 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M271902

A labelled calcium channel succinimide antiepileptic drug. Anticonvulsant.

REFERENCES

• Marshall, P.G., et al.: J. Pharm. Pharmacol., 6, 740 (1954)
• Bialer, M., et al.: Epilepsy Res., 51, 31 (1954)
• Merlot, C., et al.: Drug Discov. Today, 8, 594 (1954)
• Bajaj, S., et al.: Bioorg. Med. Chem., 13, 3263 (1954)