ol

• ChemBase ID: 134318
• Molecular Formular: C9H17N2O2
• Molecular Mass: 185.24348
• Monoisotopic Mass: 185.12900279
• SMILES: CC1(CC(C(N1[O])(C)C)C(=O)N)C
• Canonical SMILES: [O]N1C(C)(C)CC(C1(C)C)C(=O)N
• InChI: InChI=1S/C9H17N2O2/c1-8(2)5-6(7(10)12)9(3,4)11(8)13/h6H,5H2,1-4H3,(H2,10,12)
• InChIKey: XNNPAWRINYCIHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: 3-Carbamoyl-PROXYL; 3-Carbamoyl-2,2,5,5-tetramethyl-1-pyrrolidineoxy; 3-Carbamoyl-2,2,5,5-tetramethylpyrrolidin-1-yloxy, free radical; 3-氨基甲酰-2,2,5,5-四甲基-1-吡咯烷氧基; 3-氨基甲酰-2,2,5,5-四甲基四氢吡咯氮氧自由基; 3-氨基甲酰-PROXYL

Database IDs

• CAS Number: 4399-80-8
• EC Number: 224-533-5
• MDL Number: MFCD00003168
• PubChem SID: 24892761; 162228595; 24850042
• PubChem CID: 521152

CALCULATED PROPERTIES

• Acid pKa: 16.429888
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11793106
• LogD (pH = 7.4): -0.11793068
• Log P: -0.11793067
• Molar Refractivity: 48.8994 cm^3
• Polarizability: 19.527208 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-175 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H17N2O2

DETAILS

Sigma Aldrich - C5151

Application
自旋标记物，用于通过电子自旋共振成像进行自由基的体内无创检测。
包装
1 g in glass bottle

Sigma Aldrich - 163910

Application
A spin label useful for non-invasive detection of free radicals in vivo by electron spin resonance imaging.