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

• ChemBase ID: 117800
• Molecular Formular: C12H13Cl3N2O
• Molecular Mass: 307.60342
• Monoisotopic Mass: 306.00934609
• SMILES: N1(C(=O)CCl)CCN(c2cc(c(cc2)Cl)Cl)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H13Cl3N2O/c13-8-12(18)17-5-3-16(4-6-17)9-1-2-10(14)11(15)7-9/h1-2,7H,3-6,8H2
• InChIKey: XEONWUFXHLOBKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06412567
• PubChem SID: 162089637
• PubChem CID: 44669114

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9007208
• LogD (pH = 7.4): 2.9007366
• Log P: 2.9007368
• Molar Refractivity: 75.1707 cm^3
• Polarizability: 28.6876 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.566

Product Information

• Purity: 95+%