3,3-diethylpyrrolidin-2-one

• ChemBase ID: 153210
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: CCC1(CCNC1=O)CC
• Canonical SMILES: CCC1(CC)CCNC1=O
• InChI: InChI=1S/C8H15NO/c1-3-8(4-2)5-6-9-7(8)10/h3-6H2,1-2H3,(H,9,10)
• InChIKey: WYPUMACPRYGQOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-diethylpyrrolidin-2-one
• IUPAC Traditional name: 3,3-diethyl-2-pyrrolidinone
• Synonyms: 3,3-Diethyl-2-pyrrolidinone; Diethyl-lactam; DEABL

Database IDs

• CAS Number: 175698-05-2
• MDL Number: MFCD07784501
• PubChem SID: 162247349; 24724459
• PubChem CID: 9793807

CALCULATED PROPERTIES

• Acid pKa: 15.0169
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.408528
• LogD (pH = 7.4): 1.4085286
• Log P: 1.4085286
• Molar Refractivity: 40.5354 cm^3
• Polarizability: 15.942945 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ~26 mg/mL; H2O: insoluble
• Apperance: light tan solid

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: rat ... Gabra2(29706)

Product Information

• Purity: ≥98% (LC/MS)
• Empirical Formula (Hill Notation): C8H15NO

DETAILS

Sigma Aldrich - D1193

Biochem/physiol Actions
Positive modulator of GABAA receptor; anticonvulsant