2-(4-ethylphenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride

• ChemBase ID: 277105
• Molecular Formular: C15H23ClN2O2
• Molecular Mass: 298.80832
• Monoisotopic Mass: 298.14480567
• SMILES: C(=O)(N1CCNCC1)C(Oc1ccc(cc1)CC)C.Cl
• Canonical SMILES: CCc1ccc(cc1)OC(C(=O)N1CCNCC1)C.Cl
• InChI: InChI=1S/C15H22N2O2.ClH/c1-3-13-4-6-14(7-5-13)19-12(2)15(18)17-10-8-16-9-11-17;/h4-7,12,16H,3,8-11H2,1-2H3;1H
• InChIKey: ITBPHQCURWBSLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylphenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 2-(4-ethylphenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride
• Synonyms: 2-(4-ethylphenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride

Database IDs

• MDL Number: MFCD19686323
• PubChem SID: 164333015
• PubChem CID: 54594494

CALCULATED PROPERTIES

• Acid pKa: 17.268549
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.34997976
• LogD (pH = 7.4): 1.3640513
• Log P: 1.9247934
• Molar Refractivity: 75.1129 cm^3
• Polarizability: 29.504906 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 2.695

Product Information

• Purity: 95%