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

• ChemBase ID: 267710
• Molecular Formular: C13H19ClN2O
• Molecular Mass: 254.75576
• Monoisotopic Mass: 254.11859092
• SMILES: C(=O)(N1CCNCC1)Cc1ccc(cc1)C.Cl
• Canonical SMILES: O=C(N1CCNCC1)Cc1ccc(cc1)C.Cl
• InChI: InChI=1S/C13H18N2O.ClH/c1-11-2-4-12(5-3-11)10-13(16)15-8-6-14-7-9-15;/h2-5,14H,6-10H2,1H3;1H
• InChIKey: YBZNEBJHFZXFAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547623
• PubChem SID: 164323620
• PubChem CID: 47003088

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0459843
• LogD (pH = 7.4): 0.66806674
• Log P: 1.2288966
• Molar Refractivity: 64.7778 cm^3
• Polarizability: 25.149824 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 1.73

Product Information

• Purity: 95%