ol

• ChemBase ID: 133374
• Molecular Formular: C13H17N2O2
• Molecular Mass: 233.28628
• Monoisotopic Mass: 233.12900279
• SMILES: CC1(C([N+](=C(N1[O])c1ccccc1)[O-])(C)C)C
• Canonical SMILES: [O]N1C(=[N+](C(C1(C)C)(C)C)[O-])c1ccccc1
• InChI: InChI=1S/C13H17N2O2/c1-12(2)13(3,4)15(17)11(14(12)16)10-8-6-5-7-9-10/h5-9H,1-4H3
• InChIKey: DYUUGILMVYJEHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: 2-Phenyl-4,4,5,5-tetramethylimidazoline-1-oxyl 3-oxide; PTIO

Database IDs

• CAS Number: 18390-00-6
• MDL Number: MFCD00059929
• PubChem SID: 162227651
• PubChem CID: 2733513

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.271722
• LogD (pH = 7.4): 2.271722
• Log P: 2.271722
• Molar Refractivity: 67.2319 cm^3
• Polarizability: 25.09036 Å^3
• Polar Surface Area: 31.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

DETAILS

Sigma Aldrich - P5084

Biochem/physiol Actions
A stable radical scavenger for nitric oxide; affects NO without affecting NO synthase; has significant inhibitory activity against NO biological actions.