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

• ChemBase ID: 176123
• Molecular Formular: C10H19NO4S
• Molecular Mass: 249.32716
• Monoisotopic Mass: 249.10347909
• SMILES: C1=C(C(N(C1(C)C)O)(C)C)COS(=O)(=O)C
• Canonical SMILES: ON1C(C)(C)C=C(C1(C)C)COS(=O)(=O)C
• InChI: InChI=1S/C10H19NO4S/c1-9(2)6-8(7-15-16(5,13)14)10(3,4)11(9)12/h6,12H,7H2,1-5H3
• InChIKey: YYNNFZBBVIOTSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl methanesulfonate
• IUPAC Traditional name: (1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methyl methanesulfonate
• Synonyms: 2,5-Dihydro-2,2,5,5-tetramethyl-3-[[(methylsulfonyl)oxy]methyl]-1H-pyrrol-1-yloxy; 1-Oxyl-2,2,5,5-tetramethyl-Δ3-(methanesulfonyloxymethyl)pyrroline

Database IDs

• CAS Number: 76893-27-1
• PubChem SID: 164232033
• PubChem CID: 40423766

CALCULATED PROPERTIES

• Acid pKa: 14.759895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0740175
• LogD (pH = 7.4): 0.074022144
• Log P: 0.074022226
• Molar Refractivity: 61.7308 cm^3
• Polarizability: 25.244913 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Orange Solid
• Melting Point: 80-83°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Light, Temperature and Moisture Sensitive

DETAILS

Toronto Research Chemicals - O872400

A highly reactive spin-label.

REFERENCES

• Qin, P.Z., et al.: Biochemistry, 40, 6929 (2001)