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

• ChemBase ID: 32294
• Molecular Formular: C18H31BrN2O4
• Molecular Mass: 419.35374
• Monoisotopic Mass: 418.14671948
• SMILES: N1(C(C(=O)NCC1)CC(=O)OCCCCCCCCCC)C(=O)CBr
• Canonical SMILES: CCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)CBr
• InChI: InChI=1S/C18H31BrN2O4/c1-2-3-4-5-6-7-8-9-12-25-17(23)13-15-18(24)20-10-11-21(15)16(22)14-19/h15H,2-14H2,1H3,(H,20,24)
• InChIKey: CGWIMINMWGKQQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026575
• PubChem SID: 160995601
• PubChem CID: 46736624

CALCULATED PROPERTIES

• Acid pKa: 13.273572
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.927252
• LogD (pH = 7.4): 2.9272516
• Log P: 2.927252
• Molar Refractivity: 99.6085 cm^3
• Polarizability: 39.122475 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false