1-(2-chlorobenzoyl)piperazine hydrochloride

• ChemBase ID: 241927
• Molecular Formular: C11H14Cl2N2O
• Molecular Mass: 261.14766
• Monoisotopic Mass: 260.04831844
• SMILES: C(=O)(c1c(Cl)cccc1)N1CCNCC1.Cl
• Canonical SMILES: Clc1ccccc1C(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C11H13ClN2O.ClH/c12-10-4-2-1-3-9(10)11(15)14-7-5-13-6-8-14;/h1-4,13H,5-8H2;1H
• InChIKey: DNSJPAKXQUGKEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorobenzoyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(2-chlorobenzoyl)piperazine hydrochloride
• Synonyms: 1-(2-chlorobenzoyl)piperazine hydrochloride

Database IDs

• CAS Number: 13754-45-5
• MDL Number: MFCD08445283
• PubChem SID: 164297837
• PubChem CID: 15618580

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.93465626
• LogD (pH = 7.4): 0.7792338
• Log P: 1.3393545
• Molar Refractivity: 60.49 cm^3
• Polarizability: 23.216047 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): 1.547

Product Information

• Purity: 95%
• Salt Data: HCl