4-[2-(4-bromophenoxy)ethyl]piperazin-2-one

• ChemBase ID: 272332
• Molecular Formular: C12H15BrN2O2
• Molecular Mass: 299.1637
• Monoisotopic Mass: 298.03168973
• SMILES: C1(=O)NCCN(C1)CCOc1ccc(Br)cc1
• Canonical SMILES: O=C1NCCN(C1)CCOc1ccc(cc1)Br
• InChI: InChI=1S/C12H15BrN2O2/c13-10-1-3-11(4-2-10)17-8-7-15-6-5-14-12(16)9-15/h1-4H,5-9H2,(H,14,16)
• InChIKey: WXBIUUOTRDIJBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-bromophenoxy)ethyl]piperazin-2-one
• IUPAC Traditional name: 4-[2-(4-bromophenoxy)ethyl]piperazin-2-one
• Synonyms: 4-[2-(4-bromophenoxy)ethyl]piperazin-2-one

Database IDs

• MDL Number: MFCD08521937
• PubChem SID: 164328242
• PubChem CID: 8963457

CALCULATED PROPERTIES

• Acid pKa: 13.716935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7876764
• LogD (pH = 7.4): 1.3129247
• Log P: 1.3261635
• Molar Refractivity: 68.9976 cm^3
• Polarizability: 26.880438 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.866

Product Information

• Purity: 95%