{2-[(2,5-dioxopyrrolidin-1-yl)oxy]-2-oxoethyl}trimethylazanium bromide

• ChemBase ID: 179230
• Molecular Formular: C9H15BrN2O4
• Molecular Mass: 295.1304
• Monoisotopic Mass: 294.02151897
• SMILES: C1CC(=O)N(C1=O)OC(=O)C[N+](C)(C)C.[Br-]
• Canonical SMILES: O=C(C[N+](C)(C)C)ON1C(=O)CCC1=O.[Br-]
• InChI: InChI=1S/C9H15N2O4.BrH/c1-11(2,3)6-9(14)15-10-7(12)4-5-8(10)13;/h4-6H2,1-3H3;1H/q+1;/p-1
• InChIKey: HERFXNCAXJIPGV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(2,5-dioxopyrrolidin-1-yl)oxy]-2-oxoethyl}trimethylazanium bromide
• IUPAC Traditional name: {2-[(2,5-dioxopyrrolidin-1-yl)oxy]-2-oxoethyl}trimethylazanium bromide
• Synonyms: α-Trimethylammonium Acetyl N-Hydroxysuccinimide Bromide; 2-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-N,N,N-trimethyl-2-oxoethanaminium Bromide; N,N,N-Trimethylglycine N-Hydroxysuccinimide Ester Bromide

Database IDs

• CAS Number: 42014-55-1
• PubChem SID: 164235140
• PubChem CID: 71752826

CALCULATED PROPERTIES

• Acid pKa: 17.69205
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -5.1245985
• LogD (pH = 7.4): -5.1245985
• Log P: -5.1245985
• Molar Refractivity: 62.5401 cm^3
• Polarizability: 20.22892 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: White Solid
• Melting Point: 178-180°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere