1-[3-(ethylamino)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 297718
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: CCNC1CCN(C1)C(=O)C
• Canonical SMILES: CCNC1CCN(C1)C(=O)C
• InChI: InChI=1S/C8H16N2O/c1-3-9-8-4-5-10(6-8)7(2)11/h8-9H,3-6H2,1-2H3
• InChIKey: GILRDSYIJNXDLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(ethylamino)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-(ethylamino)pyrrolidin-1-yl]ethanone
• Synonyms: 1-Acetyl-3-ethylaminopyrrolidine; 1-乙酰基-3-乙基氨吡咯烷

Database IDs

• CAS Number: 916792-58-0
• MDL Number: MFCD08061108
• PubChem SID: 180683249
• PubChem CID: 45934254

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.8405035
• LogD (pH = 7.4): -2.9112902
• Log P: -0.6423298
• Molar Refractivity: 44.2989 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%