3-(bromomethyl)-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-ol

• ChemBase ID: 162962
• Molecular Formular: C9H16BrNO
• Molecular Mass: 234.13344
• Monoisotopic Mass: 233.04152614
• SMILES: C1(=CC(N(C1(C)C)O)(C)C)CBr
• Canonical SMILES: BrCC1=CC(N(C1(C)C)O)(C)C
• InChI: InChI=1S/C9H16BrNO/c1-8(2)5-7(6-10)9(3,4)11(8)12/h5,12H,6H2,1-4H3
• InChIKey: CGDZKGTWKIGMNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-ol
• IUPAC Traditional name: 3-(bromomethyl)-2,2,5,5-tetramethylpyrrol-1-ol
• Synonyms: 4-Bromomethyl-2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrol-1-yloxy; 3-Bromomethyl-2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrol-1-yloxy

Database IDs

• CAS Number: 76893-32-8
• PubChem SID: 162257097
• PubChem CID: 15257447

CALCULATED PROPERTIES

• Acid pKa: 14.76025
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.677939
• LogD (pH = 7.4): 1.677945
• Log P: 1.6779451
• Molar Refractivity: 55.0128 cm^3
• Polarizability: 21.172022 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Dark Red Oil

Safety Information

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

DETAILS

Toronto Research Chemicals - B685345

Intermediate in the production of spin labelled compounds

REFERENCES

• Kalai, T., et al.: Bioorg. Med. Chem., 13, 2629 (2005)
• Kalai, T., et al.: Bioorg. Med. Chem., 14, 5510 (2005)
• Venditti, E., et al.: Free Rad. Biol. Med., 45, 345 (2005)