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

• ChemBase ID: 264639
• Molecular Formular: C13H19ClN2O2
• Molecular Mass: 270.75516
• Monoisotopic Mass: 270.11350554
• SMILES: C(=O)(N1CCNCC1)Cc1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C13H18N2O2.ClH/c1-17-12-4-2-11(3-5-12)10-13(16)15-8-6-14-7-9-15;/h2-5,14H,6-10H2,1H3;1H
• InChIKey: HSOLOWNGBNKPJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13368254
• PubChem SID: 164320549
• PubChem CID: 47002252

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7170769
• LogD (pH = 7.4): -0.003025938
• Log P: 0.557804
• Molar Refractivity: 66.1998 cm^3
• Polarizability: 25.896969 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.15

Product Information

• Purity: 95%