1-(4-ethylbenzoyl)piperazine hydrochloride

• ChemBase ID: 255377
• Molecular Formular: C13H19ClN2O
• Molecular Mass: 254.75576
• Monoisotopic Mass: 254.11859092
• SMILES: C(=O)(N1CCNCC1)c1ccc(cc1)CC.Cl
• Canonical SMILES: CCc1ccc(cc1)C(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C13H18N2O.ClH/c1-2-11-3-5-12(6-4-11)13(16)15-9-7-14-8-10-15;/h3-6,14H,2,7-10H2,1H3;1H
• InChIKey: CUOHTQROBQOPNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethylbenzoyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(4-ethylbenzoyl)piperazine hydrochloride
• Synonyms: 1-(4-ethylbenzoyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD09971555
• PubChem SID: 164311287
• PubChem CID: 42933707

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5807114
• LogD (pH = 7.4): 1.1331788
• Log P: 1.6932999
• Molar Refractivity: 65.3274 cm^3
• Polarizability: 24.92945 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): 1.786

Product Information

• Purity: 95%