2-ethyl-1-(piperazin-1-yl)butan-1-one

• ChemBase ID: 255422
• Molecular Formular: C10H20N2O
• Molecular Mass: 184.2786
• Monoisotopic Mass: 184.15756327
• SMILES: C(=O)(N1CCNCC1)C(CC)CC
• Canonical SMILES: CCC(C(=O)N1CCNCC1)CC
• InChI: InChI=1S/C10H20N2O/c1-3-9(4-2)10(13)12-7-5-11-6-8-12/h9,11H,3-8H2,1-2H3
• InChIKey: YKMRHHWSGTTYBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1-(piperazin-1-yl)butan-1-one
• IUPAC Traditional name: 2-ethyl-1-(piperazin-1-yl)butan-1-one
• Synonyms: 1-(2-ethylbutanoyl)piperazine

Database IDs

• MDL Number: MFCD08444703
• PubChem SID: 164311332
• PubChem CID: 13077526

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2610874
• LogD (pH = 7.4): 0.4529641
• Log P: 1.0137949
• Molar Refractivity: 53.4181 cm^3
• Polarizability: 21.152966 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.069

Product Information

• Purity: 95%