1-hydroxy-4,4,5,5-tetramethyl-2-phenyl-4,5-dihydro-1H-imidazol-3-ium-3-olate

• ChemBase ID: 105348
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: CC1(C)N(O)C(=[N+]([O-])C1(C)C)c1ccccc1
• Canonical SMILES: ON1C(=[N+](C(C1(C)C)(C)C)[O-])c1ccccc1
• InChI: InChI=1S/C13H18N2O2/c1-12(2)13(3,4)15(17)11(14(12)16)10-8-6-5-7-9-10/h5-9,16H,1-4H3
• InChIKey: MOKUQZKKYGQOCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-4,4,5,5-tetramethyl-2-phenyl-4,5-dihydro-1H-imidazol-3-ium-3-olate
• IUPAC Traditional name: 3-hydroxy-4,4,5,5-tetramethyl-2-phenylimidazol-1-ium-1-olate
• Synonyms: 2-Phenyl-4,4,5,5-tetra-methylimidazoline-1-oxyl-3-oxide; PTIO

Database IDs

• CAS Number: 18390-00-6
• PubChem SID: 162092109
• PubChem CID: 4983

CALCULATED PROPERTIES

• Acid pKa: 14.172657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1867366
• LogD (pH = 7.4): 2.1867368
• Log P: 2.1867368
• Molar Refractivity: 68.3536 cm^3
• Polarizability: 25.513988 Å^3
• Polar Surface Area: 52.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Purity: ≥96%

DETAILS

MP Biomedicals - 02159830

Purity: > 96%
A stable nitric oxide (NO) scavenger.

REFERENCES

• Maeda, H., et al., Jpn. J. Cancer Res. , 85 : 331 (1994).
• Also see Carboxy-PTIO.