2-chloro-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 117799
• Molecular Formular: C13H16Cl2N2O
• Molecular Mass: 287.18494
• Monoisotopic Mass: 286.0639685
• SMILES: N1(c2cc(ccc2C)Cl)CCN(C(=O)CCl)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1cc(Cl)ccc1C
• InChI: InChI=1S/C13H16Cl2N2O/c1-10-2-3-11(15)8-12(10)16-4-6-17(7-5-16)13(18)9-14/h2-3,8H,4-7,9H2,1H3
• InChIKey: BMXOSIYZHNHTFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
• Synonyms: 1-(chloroacetyl)-4-(5-chloro-2-methylphenyl)piperazine

Database IDs

• MDL Number: MFCD07184158
• PubChem SID: 162090814
• PubChem CID: 4156730

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8100321
• LogD (pH = 7.4): 2.8101125
• Log P: 2.8101134
• Molar Refractivity: 75.4071 cm^3
• Polarizability: 28.489153 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.272

Product Information

• Purity: 95+%