1-(3-chlorobenzoyl)piperazine hydrochloride

• ChemBase ID: 254364
• Molecular Formular: C11H14Cl2N2O
• Molecular Mass: 261.14766
• Monoisotopic Mass: 260.04831844
• SMILES: C(=O)(N1CCNCC1)c1cc(Cl)ccc1.Cl
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C11H13ClN2O.ClH/c12-10-3-1-2-9(8-10)11(15)14-6-4-13-5-7-14;/h1-3,8,13H,4-7H2;1H
• InChIKey: CMPRJMOPQJCQSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorobenzoyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(3-chlorobenzoyl)piperazine hydrochloride
• Synonyms: 1-(3-chlorobenzoyl)piperazine hydrochloride

Database IDs

• CAS Number: 100939-90-0
• MDL Number: MFCD04119778
• PubChem SID: 164310274
• PubChem CID: 13599016

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: 23.199827 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.547

Product Information

• Purity: 95%
• Salt Data: HCl