ol

• ChemBase ID: 137253
• Molecular Formular: C13H19N2O3
• Molecular Mass: 251.30156
• Monoisotopic Mass: 251.13956748
• SMILES: CC1(CC(C(N1[O])(C)C)CN1C(=O)C=CC1=O)C
• Canonical SMILES: [O]N1C(C)(C)CC(C1(C)C)CN1C(=O)C=CC1=O
• InChI: InChI=1S/C13H19N2O3/c1-12(2)7-9(13(3,4)15(12)18)8-14-10(16)5-6-11(14)17/h5-6,9H,7-8H2,1-4H3
• InChIKey: FHTCUAVCPMMPNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: 3-(Maleimidomethyl)-2,2,5,5-tetramethyl-1-pyrrolidinyloxy, free radical; 3-(Maleimidomethyl)-PROXYL; 3-[(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)methyl]-2,2,5,5-tetramethyl-1-pyrrolidinyloxy; 3-(Maleimidomethyl)-PROXYL; 3-Maleimidomethyl-2,2,5,5-tetramethyl-1-pyrrolidinyl oxide; 1-Oxyl-3-(maleimidomethyl)-2,2,5,5-tetramethyl-1-pyrrolidine; 3-(马来酰亚胺基甲基)-2,2,5,5-四甲基吡咯烷-1-氧自由基; 3-(马来酰亚胺基甲基)-PROXYL

Database IDs

• CAS Number: 54060-41-2
• MDL Number: MFCD00010089
• PubChem SID: 162231518
• PubChem CID: 189142

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.38656113
• LogD (pH = 7.4): 0.38656113
• Log P: 0.38656113
• Molar Refractivity: 67.2796 cm^3
• Polarizability: 26.007677 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Yellow to Pale Orange Solid
• Melting Point: 144-145°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C13H20N2O3

DETAILS

Sigma Aldrich - 253383

Features and Benefits
Spin label.

Toronto Research Chemicals - O871000

A thiol reactive spin label. Has been used to characterize the dynamic behavior of Troponin C and Troponin I in muscle using EPR and ST-EPR.

REFERENCES

• Freed, B., et al.: Cell. Immunol., 101, 181 (1986)
• Esmann, M., et al.: Anal. Biochem., 213, 336 (1986)