1-(4-methylbenzoyl)piperazine hydrochloride

• ChemBase ID: 257717
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: C(=O)(N1CCNCC1)c1ccc(cc1)C.Cl
• Canonical SMILES: O=C(c1ccc(cc1)C)N1CCNCC1.Cl
• InChI: InChI=1S/C12H16N2O.ClH/c1-10-2-4-11(5-3-10)12(15)14-8-6-13-7-9-14;/h2-5,13H,6-9H2,1H3;1H
• InChIKey: IATKFUZEWGYDMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444059
• PubChem SID: 164313627
• PubChem CID: 2760449

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0252801
• LogD (pH = 7.4): 0.68861014
• Log P: 1.2487313
• Molar Refractivity: 60.7264 cm^3
• Polarizability: 23.086967 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 292 - 294°C
• Hydrophobicity(logP): 1.257

Product Information

• Purity: 95%