ol

• ChemBase ID: 148966
• Molecular Formular: C9H19N2O
• Molecular Mass: 171.25996
• Monoisotopic Mass: 171.14973824
• SMILES: CC1(CC(C(N1[O])(C)C)CN)C
• Canonical SMILES: NCC1CC(N(C1(C)C)[O])(C)C
• InChI: InChI=1S/C9H19N2O/c1-8(2)5-7(6-10)9(3,4)11(8)12/h7H,5-6,10H2,1-4H3
• InChIKey: MMNYKXJVNIIIEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: 3-Aminomethyl-2,2,5,5-tetramethylpyrrolidine-N-oxyl; 3-Aminomethyl-2,2,5,5-tetramethyl-1-pyrrolidinyloxy; 3-(Aminomethyl)-2,2,5,5-tetramethyl-1-pyrrolidinyloxy; 3-(Aminomethyl)-PROXYL; 3-(氨基甲基)-2,2,5,5-四甲基-1-氧化吡咯烷; 3-(氨基甲基)-PROXYL

Database IDs

• CAS Number: 54606-49-4
• MDL Number: MFCD00010547
• PubChem SID: 162243136; 24856359
• PubChem CID: 3035479

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8497024
• LogD (pH = 7.4): -2.4029536
• Log P: 0.1733291
• Molar Refractivity: 48.9503 cm^3
• Polarizability: 19.823294 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Ethyl Acetate
• Apperance: Yellow-Orange Oil
• Boiling Point: 128-131 °C/13 mmHg(lit.)
• Flash Point: 143.6 °F; 62 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C9H19N2O

DETAILS

Sigma Aldrich - 270180

Packaging
10, 25 mg in glass bottle
Application
Useful spin label for studying biological systems.1,2 Used to study molecular diffusion into horse spleen ferritin3 and has been shown to be an effective nonthiol radioprotector.4,5Used in pharmacological studies of myeloperoxidase-mediated hypochlorous acid production inhibition6Reactant involved in:
• Reduction reactions with nitroxides7
• Synthesis of adenosine methycarboxamides for use as cardioprotectants8