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

• ChemBase ID: 238073
• Molecular Formular: C12H14ClN3O3
• Molecular Mass: 283.71086
• Monoisotopic Mass: 283.072369
• SMILES: [N+](=O)(c1ccc(N2CCN(C(=O)CCl)CC2)cc1)[O-]
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H14ClN3O3/c13-9-12(17)15-7-5-14(6-8-15)10-1-3-11(4-2-10)16(18)19/h1-4H,5-9H2
• InChIKey: QDSRPZLVNAXMTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16264-11-2
• MDL Number: MFCD00426166
• PubChem SID: 164293983
• PubChem CID: 3831827

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6326314
• LogD (pH = 7.4): 1.6326315
• Log P: 1.6326315
• Molar Refractivity: 72.8858 cm^3
• Polarizability: 26.792683 Å^3
• Polar Surface Area: 69.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.849

Product Information

• Purity: 95%