2-methyl-2-phenyl-3,4-dihydro-2H-pyrrol-1-ium-1-olate

• ChemBase ID: 174178
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: C1CC([N+](=C1)[O-])(c1ccccc1)C
• Canonical SMILES: CC1(CCC=[N+]1[O-])c1ccccc1
• InChI: InChI=1S/C11H13NO/c1-11(8-5-9-12(11)13)10-6-3-2-4-7-10/h2-4,6-7,9H,5,8H2,1H3
• InChIKey: NIVZQJGDYSKCLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-phenyl-3,4-dihydro-2H-pyrrol-1-ium-1-olate
• IUPAC Traditional name: 2-methyl-2-phenyl-3,4-dihydropyrrol-1-ium-1-olate
• Synonyms: 3,4-Dihydro-2-methyl-2-phenyl-2H-pyrrole 1-Oxide; 5-Methyl-5-phenyl-1-pyrroline N-Oxide; MPPO; 5-Methyl-5-phenyl-1-pyrroline N-Oxide

Database IDs

• CAS Number: 179807-10-4
• PubChem SID: 164230088
• PubChem CID: 3639342

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8294358
• LogD (pH = 7.4): 1.8294358
• Log P: 1.8294358
• Molar Refractivity: 53.9455 cm^3
• Polarizability: 20.01214 Å^3
• Polar Surface Area: 28.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale Beige Crystals
• Melting Point: 68°C

DETAILS

Toronto Research Chemicals - M325900

A spin trapping compound superior to 5,5-dimethylpyrroline N-oxide (DMPO). MPPO is more stable than DMPO and has an excellent shelf life.

REFERENCES

• Ueno, I., et al.: J. Biochem., 105, 905 (1989)
• Mankuratri, N., et al.: Radical Biol. Med., 21, 889 (1989)