ol

• ChemBase ID: 146361
• Molecular Formular: C10H18IN2O2
• Molecular Mass: 325.16659
• Monoisotopic Mass: 325.04130083
• SMILES: CC1(CC(C(N1[O])(C)C)NC(=O)CI)C
• Canonical SMILES: ICC(=O)NC1CC(N(C1(C)C)[O])(C)C
• InChI: InChI=1S/C10H18IN2O2/c1-9(2)5-7(12-8(14)6-11)10(3,4)13(9)15/h7H,5-6H2,1-4H3,(H,12,14)
• InChIKey: OQIGMSGDHDTSFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: 3-(2-Iodoacetamido)-2,2,5,5-tetramethyl-1-pyrrolidinyloxy, free radical; 3-(2-Iodoacetamido)-PROXYL; 3-(2-碘乙酰氨基)-2,2,5,5-四甲基-1-吡咯烷基氧自由基; 3-(2-碘乙酰氨基)-PROXYL

Database IDs

• CAS Number: 27048-01-7
• MDL Number: MFCD00010161
• PubChem SID: 24855311; 162240559
• PubChem CID: 161551

CALCULATED PROPERTIES

• Acid pKa: 13.206862
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.82018805
• LogD (pH = 7.4): 0.82018745
• Log P: 0.82018805
• Molar Refractivity: 66.4943 cm^3
• Polarizability: 26.46725 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-164 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C10H18IN2O2

DETAILS

Sigma Aldrich - 253421

Application
Sulfhydryl group specific spin label. Applications include study of ozone-treated human and bovine erythrocyte membrane proteins and the orientation of myosin subfragment on muscle fibers. DNA fragments containing phosphorothioate diesters can be labeled by spin labels.
Packaging
25 mg in glass bottle