4-amino-1-ethylpyrrolidin-2-one

• ChemBase ID: 116493
• Molecular Formular: C6H12N2O
• Molecular Mass: 128.17228
• Monoisotopic Mass: 128.09496301
• SMILES: C1(=O)N(CC(C1)N)CC
• Canonical SMILES: CCN1CC(CC1=O)N
• InChI: InChI=1S/C6H12N2O/c1-2-8-4-5(7)3-6(8)9/h5H,2-4,7H2,1H3
• InChIKey: WZJNMVREVPXRTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-ethylpyrrolidin-2-one
• IUPAC Traditional name: 4-amino-1-ethylpyrrolidin-2-one
• Synonyms: 4-Amino-1-ethyl-2-pyrrolidinone hydrochloride; 4-amino-1-ethylpyrrolidin-2-one

Database IDs

• MDL Number: MFCD09802313; MFCD13186086
• PubChem SID: 162101788
• PubChem CID: 43521151

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.9107473
• LogD (pH = 7.4): -2.550586
• Log P: -1.0250032
• Molar Refractivity: 34.7682 cm^3
• Polarizability: 13.794192 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.104

Product Information

• Purity: 95+%
• Salt Data: HCl