ol

• ChemBase ID: 176136
• Molecular Formular: C14H19N2OS2
• Molecular Mass: 295.44346
• Monoisotopic Mass: 295.09388024
• SMILES: N1(C(C(=CC1(C)C)CSSc1ccncc1)(C)C)[O]
• Canonical SMILES: [O]N1C(C)(C)C=C(C1(C)C)CSSc1ccncc1
• InChI: InChI=1S/C14H19N2OS2/c1-13(2)9-11(14(3,4)16(13)17)10-18-19-12-5-7-15-8-6-12/h5-9H,10H2,1-4H3
• InChIKey: FNNRAOXVINHEDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: 1-Oxyl-2,2,5,5-tetramethyl-Δ3-pyrrolinyl-4-pyridine Disulfide

Database IDs

• PubChem SID: 164232046
• PubChem CID: 71751417

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4299886
• LogD (pH = 7.4): 2.4595308
• Log P: 2.459924
• Molar Refractivity: 82.2143 cm^3
• Polarizability: 32.893616 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Brown Thick Oil

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under inert atmosphere

DETAILS

Toronto Research Chemicals - O876200

A highly reactive thiol-specific spin-label. A specific conformational probe of thiol site structure by virtue of its minimal rotational freedom and distance from the covalent disulfide linkage to the macromolecule under study.