2-chloro-1-(4-phenylpiperazin-1-yl)ethan-1-one

• ChemBase ID: 42336
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: N1(C(=O)CCl)CCN(CC1)c1ccccc1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C12H15ClN2O/c13-10-12(16)15-8-6-14(7-9-15)11-4-2-1-3-5-11/h1-5H,6-10H2
• InChIKey: VHIWWIFXKVGUMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(4-phenylpiperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(4-phenylpiperazin-1-yl)ethanone
• Synonyms: 2-Chloro-1-(4-phenylpiperazino)-1-ethanone; 2-chloro-1-(4-phenylpiperazino)ethan-1-one

Database IDs

• CAS Number: 14761-39-8
• MDL Number: MFCD00495576
• PubChem SID: 162047099
• PubChem CID: 356999

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6890017
• LogD (pH = 7.4): 1.6926013
• Log P: 1.6926475
• Molar Refractivity: 65.5611 cm^3
• Polarizability: 24.82762 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73 °C; 71-73°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; TECH