2-chloro-1-[4-(3,5-dichloropyridin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 260718
• Molecular Formular: C11H12Cl3N3O
• Molecular Mass: 308.59148
• Monoisotopic Mass: 307.00459506
• SMILES: c1(ncc(cc1Cl)Cl)N1CCN(C(=O)CCl)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1ncc(cc1Cl)Cl
• InChI: InChI=1S/C11H12Cl3N3O/c12-6-10(18)16-1-3-17(4-2-16)11-9(14)5-8(13)7-15-11/h5,7H,1-4,6H2
• InChIKey: ASRKRHZMWQUUCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(3,5-dichloropyridin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(3,5-dichloropyridin-2-yl)piperazin-1-yl]ethanone
• Synonyms: 2-chloro-1-[4-(3,5-dichloropyridin-2-yl)piperazin-1-yl]ethan-1-one

Database IDs

• MDL Number: MFCD17976965
• PubChem SID: 164316628
• PubChem CID: 50988890

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.276877
• LogD (pH = 7.4): 2.2775137
• Log P: 2.2775218
• Molar Refractivity: 73.3273 cm^3
• Polarizability: 27.861403 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.333

Product Information

• Purity: 95%