2-phenoxyethyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate

• ChemBase ID: 32260
• Molecular Formular: C16H19BrN2O5
• Molecular Mass: 399.23646
• Monoisotopic Mass: 398.04773372
• SMILES: N1(C(C(=O)NCC1)CC(=O)OCCOc1ccccc1)C(=O)CBr
• Canonical SMILES: BrCC(=O)N1CCNC(=O)C1CC(=O)OCCOc1ccccc1
• InChI: InChI=1S/C16H19BrN2O5/c17-11-14(20)19-7-6-18-16(22)13(19)10-15(21)24-9-8-23-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,22)
• InChIKey: SNNYPHFXBHUDRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxyethyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
• IUPAC Traditional name: 2-phenoxyethyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
• Synonyms: 2-Phenoxyethyl 2-[1-(2-bromoacetyl)-3-oxo-2-piperazinyl]acetate

Database IDs

• MDL Number: MFCD12026543
• PubChem SID: 160995567
• PubChem CID: 46736597

CALCULATED PROPERTIES

• Acid pKa: 12.96963
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5799907
• LogD (pH = 7.4): 0.5799897
• Log P: 0.5799907
• Molar Refractivity: 88.6811 cm^3
• Polarizability: 34.778374 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false