2-(4-chlorophenoxy)-1-(piperazin-1-yl)ethan-1-one

• ChemBase ID: 14580
• Molecular Formular: C12H15ClN2O2
• Molecular Mass: 254.7127
• Monoisotopic Mass: 254.08220541
• SMILES: N1(C(=O)COc2ccc(cc2)Cl)CCNCC1
• Canonical SMILES: O=C(N1CCNCC1)COc1ccc(cc1)Cl
• InChI: InChI=1S/C12H15ClN2O2/c13-10-1-3-11(4-2-10)17-9-12(16)15-7-5-14-6-8-15/h1-4,14H,5-9H2
• InChIKey: TYCJFZIWSCJVJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenoxy)-1-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-chlorophenoxy)-1-(piperazin-1-yl)ethanone
• Synonyms: 2-(4-Chloro-phenoxy)-1-piperazin-1-yl-ethanone

Database IDs

• CAS Number: 143999-83-1
• MDL Number: MFCD03446007
• PubChem SID: 160977887
• PubChem CID: 1074760

CALCULATED PROPERTIES

• Acid pKa: 16.56325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2727032
• LogD (pH = 7.4): 0.4413305
• Log P: 1.0020837
• Molar Refractivity: 65.7816 cm^3
• Polarizability: 25.942694 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false