3-oxo-2-(pyridin-2-yl)-3H-indol-1-ium-1-olate

• ChemBase ID: 177197
• Molecular Formular: C13H8N2O2
• Molecular Mass: 224.21482
• Monoisotopic Mass: 224.05857751
• SMILES: c1ccc2c(c1)C(=O)C(=[N+]2[O-])c1ccccn1
• Canonical SMILES: [O-][N+]1=C(c2ccccn2)C(=O)c2c1cccc2
• InChI: InChI=1S/C13H8N2O2/c16-13-9-5-1-2-7-11(9)15(17)12(13)10-6-3-4-8-14-10/h1-8H
• InChIKey: LXEZPPZLNVOLDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-2-(pyridin-2-yl)-3H-indol-1-ium-1-olate
• IUPAC Traditional name: 3-oxo-2-(pyridin-2-yl)indol-1-ium-1-olate
• Synonyms: 2-(2'-Pyridyl)-3-oxo-3H-indole N-Oxide; 2-(2-Pyridyl)-3H-indol-3-one N-Oxide; 2-(2-Pyridyl)isatogen

Database IDs

• CAS Number: 2922-11-4
• PubChem SID: 164233107
• PubChem CID: 124334

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0171409
• LogD (pH = 7.4): 2.0171943
• Log P: 2.017195
• Molar Refractivity: 72.0751 cm^3
• Polarizability: 23.27394 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Dark Yellow Solid
• Melting Point: 180-182°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - P995290

A useful spin trap for the hydroxyl radiacal.

REFERENCES

• Rosen, G.M., et al.: J. Org. Chem., 65, 4460 (2000)