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

• ChemBase ID: 32279
• Molecular Formular: C11H17BrN2O5
• Molecular Mass: 337.16708
• Monoisotopic Mass: 336.03208365
• SMILES: N1(C(C(=O)NCC1)CC(=O)OCCOC)C(=O)CBr
• Canonical SMILES: COCCOC(=O)CC1N(CCNC1=O)C(=O)CBr
• InChI: InChI=1S/C11H17BrN2O5/c1-18-4-5-19-10(16)6-8-11(17)13-2-3-14(8)9(15)7-12/h8H,2-7H2,1H3,(H,13,17)
• InChIKey: ODVQCAKHDOPJAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026561
• PubChem SID: 160995586
• PubChem CID: 46736613

CALCULATED PROPERTIES

• Acid pKa: 13.200424
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1110344
• LogD (pH = 7.4): -1.111035
• Log P: -1.1110344
• Molar Refractivity: 69.1724 cm^3
• Polarizability: 27.237225 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false