2,3,5-trimethylpyridin-1-ium-1-olate

• ChemBase ID: 179247
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: c1(c(cc(c[n+]1[O-])C)C)C
• Canonical SMILES: Cc1cc(C)c([n+](c1)[O-])C
• InChI: InChI=1S/C8H11NO/c1-6-4-7(2)8(3)9(10)5-6/h4-5H,1-3H3
• InChIKey: YSBDSWBSEXCSSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trimethylpyridin-1-ium-1-olate
• IUPAC Traditional name: 2,3,5-trimethylpyridin-1-ium-1-olate
• Synonyms: 2,3,5-Collidine N-Oxide; 2,3,5-Trimethyl-pyridine N-Oxide; 2,3,5-Trimethylpyridine N-Oxide

Database IDs

• CAS Number: 74409-42-0
• PubChem SID: 164235157
• PubChem CID: 10486907

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2392735
• LogD (pH = 7.4): 1.2394059
• Log P: 1.2394075
• Molar Refractivity: 42.7912 cm^3
• Polarizability: 15.181159 Å^3
• Polar Surface Area: 25.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Light Brown Solid

DETAILS

Toronto Research Chemicals - T796705

Intermediate in the preparation of Omeprazole metabolites