3,3,4-trimethylpyrrolidine-2,5-dione

• ChemBase ID: 145169
• Molecular Formular: C7H11NO2
• Molecular Mass: 141.16774
• Monoisotopic Mass: 141.0789786
• SMILES: CC1C(=O)NC(=O)C1(C)C
• Canonical SMILES: O=C1NC(=O)C(C1C)(C)C
• InChI: InChI=1S/C7H11NO2/c1-4-5(9)8-6(10)7(4,2)3/h4H,1-3H3,(H,8,9,10)
• InChIKey: SUPYQTKKYLUOBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4-trimethylpyrrolidine-2,5-dione
• IUPAC Traditional name: 3,3,4-trimethylpyrrolidine-2,5-dione
• Synonyms: 2,2,3-Trimethylsuccinimide; α,α-Dimethyl-β-methylsuccinimide; 2,2,3-三甲基琥珀酰亚胺; α,α-二甲基-β-甲基琥珀酰亚胺

Database IDs

• CAS Number: 61748-86-5
• EC Number: 262-956-7
• MDL Number: MFCD00005497
• PubChem SID: 162239379; 24849752
• PubChem CID: 550809

CALCULATED PROPERTIES

• Acid pKa: 10.996227
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6485139
• LogD (pH = 7.4): 0.6484065
• Log P: 0.6485153
• Molar Refractivity: 35.9314 cm^3
• Polarizability: 14.211085 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-121 °C(lit.)

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C7H11NO2

DETAILS

Sigma Aldrich - 163503

Packaging
1 g in glass bottle