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

• ChemBase ID: 32284
• Molecular Formular: C13H21BrN2O4
• Molecular Mass: 349.22084
• Monoisotopic Mass: 348.06846916
• SMILES: N1(C(C(=O)NCC1)CC(=O)OCCCCC)C(=O)CBr
• Canonical SMILES: CCCCCOC(=O)CC1C(=O)NCCN1C(=O)CBr
• InChI: InChI=1S/C13H21BrN2O4/c1-2-3-4-7-20-12(18)8-10-13(19)15-5-6-16(10)11(17)9-14/h10H,2-9H2,1H3,(H,15,19)
• InChIKey: TVHUDMZCPUKKNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026566
• PubChem SID: 160995591
• PubChem CID: 46736617

CALCULATED PROPERTIES

• Acid pKa: 13.273572
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.70440876
• LogD (pH = 7.4): 0.7044082
• Log P: 0.70440876
• Molar Refractivity: 76.6035 cm^3
• Polarizability: 30.056303 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false