2-chloro-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethan-1-one hydrochloride

• ChemBase ID: 251517
• Molecular Formular: C14H20Cl2N2O2
• Molecular Mass: 319.2268
• Monoisotopic Mass: 318.09018325
• SMILES: N1(C(=O)CCl)CCN(CC1)CCOc1ccccc1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)CCOc1ccccc1.Cl
• InChI: InChI=1S/C14H19ClN2O2.ClH/c15-12-14(18)17-8-6-16(7-9-17)10-11-19-13-4-2-1-3-5-13;/h1-5H,6-12H2;1H
• InChIKey: YBCWZEWKZYHZBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethan-1-one hydrochloride
• IUPAC Traditional name: 2-chloro-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone hydrochloride
• Synonyms: 1-(chloroacetyl)-4-(2-phenoxyethyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD08271735
• PubChem SID: 164307427
• PubChem CID: 12563671

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.67538536
• LogD (pH = 7.4): 1.419588
• Log P: 1.4455768
• Molar Refractivity: 75.6148 cm^3
• Polarizability: 29.57687 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.294

Product Information

• Purity: 95%
• Salt Data: HCl