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

• ChemBase ID: 229400
• Molecular Formular: C8H12Cl2N2O2
• Molecular Mass: 239.09908
• Monoisotopic Mass: 238.02758299
• SMILES: N1(C(=O)CCl)CCN(C(=O)CCl)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)C(=O)CCl
• InChI: InChI=1S/C8H12Cl2N2O2/c9-5-7(13)11-1-2-12(4-3-11)8(14)6-10/h1-6H2
• InChIKey: QYHXZQGNMLVJPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1703-23-7
• PubChem SID: 164285310
• PubChem CID: 237575

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.43423465
• LogD (pH = 7.4): -0.43423465
• Log P: -0.43423465
• Molar Refractivity: 54.087 cm^3
• Polarizability: 21.015772 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.0060

Product Information

• Purity: null%