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

• ChemBase ID: 171659
• Molecular Formular: C10H19IN2O2
• Molecular Mass: 326.17453
• Monoisotopic Mass: 326.04912586
• SMILES: C1C(N(C(C1NC(=O)CI)(C)C)O)(C)C
• Canonical SMILES: ICC(=O)NC1CC(N(C1(C)C)O)(C)C
• InChI: InChI=1S/C10H19IN2O2/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: XKHFOUJKRORWGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)-2-iodoacetamide
• IUPAC Traditional name: N-(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)-2-iodoacetamide
• Synonyms: [3-(2-Iodoacetamido)-2,2,5,5-tetramethyl-1-pyrolidinyloxy, free radical; 3-(2'-Iodoacetamido)-2,2,5,5-tetramethyl-1-pyrrolidinyl-1-oxyl; 3-(2-Iodoacetamido)-PROXYL

Database IDs

• CAS Number: 27048-01-7
• PubChem SID: 164227569
• PubChem CID: 4339884

CALCULATED PROPERTIES

• Acid pKa: 13.2833185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7352019
• LogD (pH = 7.4): 0.7352022
• Log P: 0.73520267
• Molar Refractivity: 67.616 cm^3
• Polarizability: 26.867771 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: Yellow Solid
• Melting Point: 162-164°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Light sensitive

DETAILS

Toronto Research Chemicals - I684000

The insertion of this spin Labelled compound into RNA enables the study of RNA - protein complexes.

REFERENCES

• Ramos, A. and Varani, G.: J. Am. Chem. Soc., 120, 10992-10993 (1998)