ol

• ChemBase ID: 166977
• Molecular Formular: C8H12Br2NO
• Molecular Mass: 297.99498
• Monoisotopic Mass: 295.92856301
• SMILES: N1(C(C(=C(C1(C)C)Br)Br)(C)C)[O]
• Canonical SMILES: [O]N1C(C)(C)C(=C(C1(C)C)Br)Br
• InChI: InChI=1S/C8H12Br2NO/c1-7(2)5(9)6(10)8(3,4)11(7)12/h1-4H3
• InChIKey: PYKRCORJXCWSEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: 3,4-Dibromo-2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrol-1-yloxy; 3,4-Dibromo-2,2,5,5-tetramethylpyrrolin-1-oxyl; 3,4-Dibromo-1-oxyl-2,2,5,5-tetramethyl-Δ3-pyrroline

Database IDs

• CAS Number: 78033-68-8
• PubChem SID: 162261110
• PubChem CID: 21860627

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0631952
• LogD (pH = 7.4): 2.0631952
• Log P: 2.0631952
• Molar Refractivity: 56.8683 cm^3
• Polarizability: 21.964827 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Yellow Solid
• Melting Point: 150-155°C

DETAILS

Toronto Research Chemicals - D425470

A spin label.

REFERENCES

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