1-(2-aminoethyl)pyrrolidin-2-one

• ChemBase ID: 16059
• Molecular Formular: C6H12N2O
• Molecular Mass: 128.17228
• Monoisotopic Mass: 128.09496301
• SMILES: N1(C(=O)CCC1)CCN
• Canonical SMILES: NCCN1CCCC1=O
• InChI: InChI=1S/C6H12N2O/c7-3-5-8-4-1-2-6(8)9/h1-5,7H2
• InChIKey: HHEKNWQXFVOUNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-aminoethyl)pyrrolidin-2-one
• Synonyms: 1-(2-Amino-ethyl)-pyrrolidin-2-one; 1-(2-aminoethyl)pyrrolidin-2-one

Database IDs

• CAS Number: 24935-08-8
• MDL Number: MFCD01822267
• PubChem SID: 160979366
• PubChem CID: 90660

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.093186
• LogD (pH = 7.4): -2.8935287
• Log P: -1.152917
• Molar Refractivity: 35.1044 cm^3
• Polarizability: 13.794192 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false