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

• ChemBase ID: 32289
• Molecular Formular: C20H35BrN2O4
• Molecular Mass: 447.4069
• Monoisotopic Mass: 446.17801961
• SMILES: N1(C(C(=O)NCC1)CC(=O)OCCCCCCCCCCCC)C(=O)CBr
• Canonical SMILES: CCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)CBr
• InChI: InChI=1S/C20H35BrN2O4/c1-2-3-4-5-6-7-8-9-10-11-14-27-19(25)15-17-20(26)22-12-13-23(17)18(24)16-21/h17H,2-16H2,1H3,(H,22,26)
• InChIKey: PTXBWGLKLYEBIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026571
• PubChem SID: 160995596
• PubChem CID: 46736621

CALCULATED PROPERTIES

• Acid pKa: 13.273572
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8163893
• LogD (pH = 7.4): 3.8163888
• Log P: 3.8163893
• Molar Refractivity: 108.8105 cm^3
• Polarizability: 42.764984 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false