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

• ChemBase ID: 32278
• Molecular Formular: C12H19BrN2O4
• Molecular Mass: 335.19426
• Monoisotopic Mass: 334.0528191
• SMILES: N1(C(C(=O)NCC1)CC(=O)OCCCC)C(=O)CBr
• Canonical SMILES: CCCCOC(=O)CC1C(=O)NCCN1C(=O)CBr
• InChI: InChI=1S/C12H19BrN2O4/c1-2-3-6-19-11(17)7-9-12(18)14-4-5-15(9)10(16)8-13/h9H,2-8H2,1H3,(H,14,18)
• InChIKey: PVYFGNZJHWIUOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026560
• PubChem SID: 160995585
• PubChem CID: 46736612

CALCULATED PROPERTIES

• Acid pKa: 13.361363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2598401
• LogD (pH = 7.4): 0.25983968
• Log P: 0.2598401
• Molar Refractivity: 72.0025 cm^3
• Polarizability: 28.252504 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