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

• ChemBase ID: 248892
• Molecular Formular: C14H20Cl2N2O
• Molecular Mass: 303.2274
• Monoisotopic Mass: 302.09526863
• SMILES: N1(C(=O)CCl)CCN(C(c2ccccc2)C)CC1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)C(c1ccccc1)C.Cl
• InChI: InChI=1S/C14H19ClN2O.ClH/c1-12(13-5-3-2-4-6-13)16-7-9-17(10-8-16)14(18)11-15;/h2-6,12H,7-11H2,1H3;1H
• InChIKey: AGPGWESEOOOUOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06679329
• PubChem SID: 164304802
• PubChem CID: 16196748

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7244812
• LogD (pH = 7.4): 1.8647082
• Log P: 1.9425753
• Molar Refractivity: 74.094 cm^3
• Polarizability: 28.881475 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.392

Product Information

• Purity: 95%
• Salt Data: HCl