ol

• ChemBase ID: 168443
• Molecular Formular: C12H17BrNO5
• Molecular Mass: 335.17108
• Monoisotopic Mass: 334.02900965
• SMILES: C1(=C(C(N(C1(C)C)[O])(C)C)C(=O)OC(=O)OCC)Br
• Canonical SMILES: CCOC(=O)OC(=O)C1=C(Br)C(N(C1(C)C)[O])(C)C
• InChI: InChI=1S/C12H17BrNO5/c1-6-18-10(16)19-9(15)7-8(13)12(4,5)14(17)11(7,2)3/h6H2,1-5H3
• InChIKey: CVBYWAKDXFMMRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: 3-Bromo-4-[[(ethoxycarbonyl)oxy]carbonyl]-2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrol-1-yloxy; Ethyl 4-Bromo-1-oxyl-2,2,5,5-tetramethyl-δ3-pyrroline-3-carboxylate

Database IDs

• CAS Number: 215956-48-2
• PubChem SID: 162262575
• PubChem CID: 71316546

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.217037
• LogD (pH = 7.4): 2.217037
• Log P: 2.217037
• Molar Refractivity: 71.1438 cm^3
• Polarizability: 28.09144 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Yellow Solid
• Melting Point: 99-102°C

DETAILS

Toronto Research Chemicals - E900450

A spin label.

REFERENCES

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