1-(4-chlorobenzoyl)piperazine

• ChemBase ID: 254583
• Molecular Formular: C11H13ClN2O
• Molecular Mass: 224.68672
• Monoisotopic Mass: 224.07164073
• SMILES: C(=O)(N1CCNCC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(c1ccc(cc1)Cl)N1CCNCC1
• InChI: InChI=1S/C11H13ClN2O/c12-10-3-1-9(2-4-10)11(15)14-7-5-13-6-8-14/h1-4,13H,5-8H2
• InChIKey: IHSZLKAMJQHQOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 54042-47-6
• MDL Number: MFCD01050442
• PubChem SID: 164310493
• PubChem CID: 4101484

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9346568
• LogD (pH = 7.4): 0.77923346
• Log P: 1.3393545
• Molar Refractivity: 60.49 cm^3
• Polarizability: 23.202318 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 1.547

Product Information

• Purity: 95%