2-chloro-1-[4-(3-chlorophenyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 117785
• Molecular Formular: C12H14Cl2N2O
• Molecular Mass: 273.15836
• Monoisotopic Mass: 272.04831844
• SMILES: N1(C(=O)CCl)CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C12H14Cl2N2O/c13-9-12(17)16-6-4-15(5-7-16)11-3-1-2-10(14)8-11/h1-3,8H,4-7,9H2
• InChIKey: QEKHLFPLCZFMFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(3-chlorophenyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
• Synonyms: 1-(chloroacetyl)-4-(3-chlorophenyl)piperazine

Database IDs

• MDL Number: MFCD01478857
• PubChem SID: 162102768
• PubChem CID: 4165380

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.296642
• LogD (pH = 7.4): 2.2966914
• Log P: 2.2966921
• Molar Refractivity: 70.3659 cm^3
• Polarizability: 26.735762 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Partition Coefficient: 1.976
• Hydrophobicity(logP): 1.624

Product Information

• Purity: 95%; 95+%