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

• ChemBase ID: 32268
• Molecular Formular: C16H19BrN2O4
• Molecular Mass: 383.23706
• Monoisotopic Mass: 382.0528191
• SMILES: N1(C(C(=O)NCC1)CC(=O)OCCc1ccccc1)C(=O)CBr
• Canonical SMILES: BrCC(=O)N1CCNC(=O)C1CC(=O)OCCc1ccccc1
• InChI: InChI=1S/C16H19BrN2O4/c17-11-14(20)19-8-7-18-16(22)13(19)10-15(21)23-9-6-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,22)
• InChIKey: BXDCLQYTQKBVSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026551
• PubChem SID: 160995575
• PubChem CID: 46736605

CALCULATED PROPERTIES

• Acid pKa: 13.250481
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9490754
• LogD (pH = 7.4): 0.94907486
• Log P: 0.9490754
• Molar Refractivity: 87.4965 cm^3
• Polarizability: 34.02742 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false