1-ethyl-5-(pyridin-3-yl)pyrrolidin-2-one

• ChemBase ID: 168697
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: c1(cccnc1)C1N(C(=O)CC1)CC
• Canonical SMILES: CCN1C(=O)CCC1c1cccnc1
• InChI: InChI=1S/C11H14N2O/c1-2-13-10(5-6-11(13)14)9-4-3-7-12-8-9/h3-4,7-8,10H,2,5-6H2,1H3
• InChIKey: QRIXADPHKWJYSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-(pyridin-3-yl)pyrrolidin-2-one
• IUPAC Traditional name: 1-ethyl-5-(pyridin-3-yl)pyrrolidin-2-one
• Synonyms: 1-Ethyl-5-(3-pyridinyl)-2-pyrrolidinone; (R,S)-N-Ethyl Norcotinine

Database IDs

• CAS Number: 359435-41-9
• PubChem SID: 162262829
• PubChem CID: 3485102

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4988571
• LogD (pH = 7.4): 0.5664896
• Log P: 0.5674425
• Molar Refractivity: 54.0291 cm^3
• Polarizability: 20.951908 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Water
• Apperance: Light Yellow Oil or Low Melting Point Solid
• Melting Point: 36-38°C
• Boiling Point: 122-125°C/0.013Torr

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere