ol

• ChemBase ID: 147429
• Molecular Formular: C11H20BrN2O2
• Molecular Mass: 292.1927
• Monoisotopic Mass: 291.07081489
• SMILES: CC1(CC(CC(N1[O])(C)C)NC(=O)CBr)C
• Canonical SMILES: BrCC(=O)NC1CC(C)(C)N(C(C1)(C)C)[O]
• InChI: InChI=1S/C11H20BrN2O2/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: RAOLMQDPNYDCEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: 4-(2-Bromoacetamido)-2,2,6,6-tetramethyl-1-piperidinyloxy, free radical; 4-(2-Bromoacetamido)-TEMPO; 4-(2-溴乙酰胺)-2,2,6,6-四甲基-1-哌啶氧自由基; 4-(2-溴乙酰胺)-TEMPO

Database IDs

• CAS Number: 24567-97-3
• MDL Number: MFCD00010170
• PubChem SID: 162241617; 24855303
• PubChem CID: 16211712

CALCULATED PROPERTIES

• Acid pKa: 13.333005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.65742594
• LogD (pH = 7.4): 0.6574255
• Log P: 0.657426
• Molar Refractivity: 66.0126 cm^3
• Polarizability: 25.978271 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Grade: for ESR-spectroscopy
• Description: free radical
• Empirical Formula (Hill Notation): C11H20BrN2O2

DETAILS

Sigma Aldrich - 253227

General description
Spin label.
Packaging
10, 25 mg in glass bottle