2-(4-methylphenoxy)-1-(piperazin-1-yl)ethan-1-one hydrochloride

• ChemBase ID: 266598
• Molecular Formular: C13H19ClN2O2
• Molecular Mass: 270.75516
• Monoisotopic Mass: 270.11350554
• SMILES: N1(C(=O)COc2ccc(cc2)C)CCNCC1.Cl
• Canonical SMILES: O=C(N1CCNCC1)COc1ccc(cc1)C.Cl
• InChI: InChI=1S/C13H18N2O2.ClH/c1-11-2-4-12(5-3-11)17-10-13(16)15-8-6-14-7-9-15;/h2-5,14H,6-10H2,1H3;1H
• InChIKey: DFPQGFYARWXEPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenoxy)-1-(piperazin-1-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-(4-methylphenoxy)-1-(piperazin-1-yl)ethanone hydrochloride
• Synonyms: 2-(4-methylphenoxy)-1-(piperazin-1-yl)ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD08060484
• PubChem SID: 164322508
• PubChem CID: 17750376

CALCULATED PROPERTIES

• Acid pKa: 16.56325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3633264
• LogD (pH = 7.4): 0.3507072
• Log P: 0.9114604
• Molar Refractivity: 66.018 cm^3
• Polarizability: 25.822779 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 1.857

Product Information

• Purity: 95%