2-(3,5-dimethylphenoxy)-1-(piperazin-1-yl)ethan-1-one hydrochloride

• ChemBase ID: 241115
• Molecular Formular: C14H21ClN2O2
• Molecular Mass: 284.78174
• Monoisotopic Mass: 284.1291556
• SMILES: N1(C(=O)COc2cc(cc(c2)C)C)CCNCC1.Cl
• Canonical SMILES: O=C(N1CCNCC1)COc1cc(C)cc(c1)C.Cl
• InChI: InChI=1S/C14H20N2O2.ClH/c1-11-7-12(2)9-13(8-11)18-10-14(17)16-5-3-15-4-6-16;/h7-9,15H,3-6,10H2,1-2H3;1H
• InChIKey: NLKRSGKFEBNZKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethylphenoxy)-1-(piperazin-1-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-(3,5-dimethylphenoxy)-1-(piperazin-1-yl)ethanone hydrochloride
• Synonyms: 2-(3,5-dimethylphenoxy)-1-(piperazin-1-yl)ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD22421816
• PubChem SID: 164297025
• PubChem CID: 71756713

CALCULATED PROPERTIES

• Acid pKa: 16.563234
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8499051
• LogD (pH = 7.4): 0.8641286
• Log P: 1.4248818
• Molar Refractivity: 71.0592 cm^3
• Polarizability: 27.587563 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 2.356

Product Information

• Purity: 95%