2-bromo-N-(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)acetamide

• ChemBase ID: 162652
• Molecular Formular: C10H19BrN2O2
• Molecular Mass: 279.17406
• Monoisotopic Mass: 278.06298986
• SMILES: C1(CC(N(C1(C)C)O)(C)C)NC(=O)CBr
• Canonical SMILES: BrCC(=O)NC1CC(N(C1(C)C)O)(C)C
• InChI: InChI=1S/C10H19BrN2O2/c1-9(2)5-7(12-8(14)6-11)10(3,4)13(9)15/h7,15H,5-6H2,1-4H3,(H,12,14)
• InChIKey: AIMGMMAHYBVXHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)acetamide
• IUPAC Traditional name: 2-bromo-N-(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)acetamide
• Synonyms: N-(1-Oxyl-2,2,5,5-tetramethyl-3-pyrroliidinyl)bromoacetamide; 3-Bromoacetamido-2,2,5,5-tetramethylpyrrolidin-1-oxyl; 3-(2-Bromoacetamido)-2,2,5,5-tetramethyl-1-pyrrolidinyloxy, Free Radical

Database IDs

• CAS Number: 17932-40-0
• PubChem SID: 162256787
• PubChem CID: 46783710

CALCULATED PROPERTIES

• Acid pKa: 13.263379
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.51247853
• LogD (pH = 7.4): 0.5124803
• Log P: 0.5124809
• Molar Refractivity: 62.2689 cm^3
• Polarizability: 24.57153 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; DMSO
• Apperance: Yellow Solid

Safety Information

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

DETAILS

Toronto Research Chemicals - B670035

A highly reactive spin-label compound.

REFERENCES

• Koteiche, H., et al.: Biochem., 34, 15068 (1995)