ol

• ChemBase ID: 146483
• Molecular Formular: C11H20IN2O2
• Molecular Mass: 339.19317
• Monoisotopic Mass: 339.05695089
• SMILES: CC1(CC(CC(N1[O])(C)C)NC(=O)CI)C
• Canonical SMILES: ICC(=O)NC1CC(C)(C)N(C(C1)(C)C)[O]
• InChI: InChI=1S/C11H20IN2O2/c1-10(2)5-8(13-9(15)7-12)6-11(3,4)14(10)16/h8H,5-7H2,1-4H3,(H,13,15)
• InChIKey: UCTVRHAKQRFPEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: 4-(2-Iodoacetamido)-2,2,6,6-tetramethyl-1-piperidinyloxy, free radical; 4-(2-Iodoacetamido)-2,2,6,6-tetramethylpiperidine 1-oxyl; 4-(2-Iodoacetamido)-TEMPO; 4-(2-碘乙酰氨基)-2,2,6,6-四甲基-1-哌啶氧自由基; 4-(2-碘乙酰氨基)-2,2,6,6-四甲基哌啶-1-氧自由基; 4-(2-碘乙酰氨基)-TEMPO

Database IDs

• CAS Number: 25713-24-0
• MDL Number: MFCD00010171
• PubChem SID: 162240679; 24855308
• PubChem CID: 2724305

CALCULATED PROPERTIES

• Acid pKa: 13.348884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.88014776
• LogD (pH = 7.4): 0.88014734
• Log P: 0.88014776
• Molar Refractivity: 71.3597 cm^3
• Polarizability: 28.27137 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-117 °C(lit.)

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C11H20IN2O2

DETAILS

Sigma Aldrich - 253367

Application
Spin label used to investigate the binding site of phosphoenolpyruvate caboxykinase and GTP, and to evaluate the alkylation of SH1 and SH2 of myosin.
Methionine-specific spin label.1
Packaging
10 mg in glass bottle