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

• ChemBase ID: 32257
• Molecular Formular: C11H17BrN2O4
• Molecular Mass: 321.16768
• Monoisotopic Mass: 320.03716903
• SMILES: N1(C(C(=O)NCC1)CC(=O)OCCC)C(=O)CBr
• Canonical SMILES: CCCOC(=O)CC1C(=O)NCCN1C(=O)CBr
• InChI: InChI=1S/C11H17BrN2O4/c1-2-5-18-10(16)6-8-11(17)13-3-4-14(8)9(15)7-12/h8H,2-7H2,1H3,(H,13,17)
• InChIKey: DYOYSHAEZJUKBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026540
• PubChem SID: 160995564
• PubChem CID: 46736594

CALCULATED PROPERTIES

• Acid pKa: 13.280976
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18472858
• LogD (pH = 7.4): -0.18472907
• Log P: -0.18472856
• Molar Refractivity: 67.4015 cm^3
• Polarizability: 26.452925 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false