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

• ChemBase ID: 58062
• Molecular Formular: C12H14Cl2N2O
• Molecular Mass: 273.15836
• Monoisotopic Mass: 272.04831844
• SMILES: N1(C(=O)CCl)CCN(c2ccc(cc2)Cl)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H14Cl2N2O/c13-9-12(17)16-7-5-15(6-8-16)11-3-1-10(14)2-4-11/h1-4H,5-9H2
• InChIKey: JBSAVIITEALCKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01257158
• PubChem SID: 162062825
• PubChem CID: 4053957

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2960188
• LogD (pH = 7.4): 2.2966835
• Log P: 2.2966921
• Molar Refractivity: 70.3659 cm^3
• Polarizability: 26.724113 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.939

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%