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

• ChemBase ID: 16641
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: N1(c2ccc(cc2)OC)CCN(CC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C13H17ClN2O2/c1-18-12-4-2-11(3-5-12)15-6-8-16(9-7-15)13(17)10-14/h2-5H,6-10H2,1H3
• InChIKey: ZEGOLGPYOZQVCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
• Synonyms: 2-Chloro-1-[4-(4-methoxy-phenyl)-piperazin-1-yl]-ethanone; 1-(chloroacetyl)-4-(4-methoxyphenyl)piperazine

Database IDs

• MDL Number: MFCD03553261
• PubChem SID: 160979948
• PubChem CID: 2497546

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5217578
• LogD (pH = 7.4): 1.5348072
• Log P: 1.5349761
• Molar Refractivity: 72.0243 cm^3
• Polarizability: 27.364054 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.303

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%