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

• ChemBase ID: 117798
• Molecular Formular: C12H13Cl3N2O
• Molecular Mass: 307.60342
• Monoisotopic Mass: 306.00934609
• SMILES: c1(c(N2CCN(C(=O)CCl)CC2)cccc1Cl)Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C12H13Cl3N2O/c13-8-11(18)17-6-4-16(5-7-17)10-3-1-2-9(14)12(10)15/h1-3H,4-8H2
• InChIKey: NHIBNRMGDYAKMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12025399
• PubChem SID: 162090064
• PubChem CID: 44203053

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9007366
• LogD (pH = 7.4): 2.9007368
• Log P: 2.9007368
• Molar Refractivity: 75.1707 cm^3
• Polarizability: 28.701986 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.527

Product Information

• Purity: 95+%