(4-bromo-1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl methanesulfonate

• ChemBase ID: 163065
• Molecular Formular: C10H18BrNO4S
• Molecular Mass: 328.22322
• Monoisotopic Mass: 327.01399106
• SMILES: N1(C(C(=C(C1(C)C)Br)COS(=O)(=O)C)(C)C)O
• Canonical SMILES: BrC1=C(COS(=O)(=O)C)C(N(C1(C)C)O)(C)C
• InChI: InChI=1S/C10H18BrNO4S/c1-9(2)7(6-16-17(5,14)15)8(11)10(3,4)12(9)13/h13H,6H2,1-5H3
• InChIKey: VNVPHGVBCNANOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl methanesulfonate
• IUPAC Traditional name: (4-bromo-1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methyl methanesulfonate
• Synonyms: 4-Bromo-2,2,5,5-tetramethyl-3-(methylsulfonylmethyl)-2,5-dihydro-1H-pyrrol-1-yloxyl Radical

Database IDs

• PubChem SID: 162257200
• PubChem CID: 29975055

CALCULATED PROPERTIES

• Acid pKa: 14.752591
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47549313
• LogD (pH = 7.4): 0.47549325
• Log P: 0.47549328
• Molar Refractivity: 69.265 cm^3
• Polarizability: 28.103214 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ether; Ethyl Acetate; Methanol
• Apperance: Light Yellow to Brown Solid
• Melting Point: 115-118°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B688100

A thio-reactive spin label.

REFERENCES

• Berliner, L.J., et al.: Analytical Biochemistry, 119, 450 (1982)