1-(3-aminobutyl)pyrrolidin-2-one

• ChemBase ID: 273493
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: N1(C(=O)CCC1)CCC(N)C
• Canonical SMILES: CC(CCN1CCCC1=O)N
• InChI: InChI=1S/C8H16N2O/c1-7(9)4-6-10-5-2-3-8(10)11/h7H,2-6,9H2,1H3
• InChIKey: RRGXHOSTEPTSLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminobutyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-aminobutyl)pyrrolidin-2-one
• Synonyms: 1-(3-aminobutyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD18263238
• PubChem SID: 164329403
• PubChem CID: 54592857

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.694694
• LogD (pH = 7.4): -3.1357286
• Log P: -0.6763823
• Molar Refractivity: 44.3886 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.257

Product Information

• Purity: 95%