3-methyl-3-propylpyrrolidine-2,5-dione

• ChemBase ID: 111973
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: CCCC1(C)CC(=O)NC1=O
• Canonical SMILES: CC1(CCC)CC(=O)NC1=O
• InChI: InChI=1S/C8H13NO2/c1-3-4-8(2)5-6(10)9-7(8)11/h3-5H2,1-2H3,(H,9,10,11)
• InChIKey: VXXGMHKGORIRTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-propylpyrrolidine-2,5-dione
• IUPAC Traditional name: 3-methyl-3-propylpyrrolidine-2,5-dione
• Synonyms: α-METHYL-α-PROPYLSUCCINIMIDE; 3-Methyl-3-propylpyrrolidine-2,5-dione; α-Methyl-α-propylsuccinimide; 3-甲基-3-丙基吡咯烷-2,5-二酮; α-甲基-α-丙基琥珀酰亚胺

Database IDs

• CAS Number: 1497-19-4
• EC Number: 216-092-2
• MDL Number: MFCD00005498
• PubChem SID: 24851663; 162096672
• PubChem CID: 73899

CALCULATED PROPERTIES

• Acid pKa: 10.726865
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9946638
• LogD (pH = 7.4): 0.9944641
• Log P: 0.99466634
• Molar Refractivity: 40.5589 cm^3
• Polarizability: 16.041395 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-77 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥99%
• Empirical Formula (Hill Notation): C8H13NO2

DETAILS

MP Biomedicals - 05222016

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 194956

Packaging
250 mg in glass bottle