3,4-dimethoxy-2-methylpyridin-1-ium-1-olate

• ChemBase ID: 799108
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: [n+]1(c(c(c(cc1)OC)OC)C)[O-]
• Canonical SMILES: COc1c(OC)cc[n+](c1C)[O-]
• InChI: InChI=1S/C8H11NO3/c1-6-8(12-3)7(11-2)4-5-9(6)10/h4-5H,1-3H3
• InChIKey: UMVFRRJTPKYVAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethoxy-2-methylpyridin-1-ium-1-olate
• IUPAC Traditional name: 3,4-dimethoxy-2-methylpyridin-1-ium-1-olate
• Synonyms: 3,4-dimethoxy-2-methylpyridine 1-oxide

Database IDs

• CAS Number: 72830-07-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6368392
• LogD (pH = 7.4): -0.6368184
• Log P: -0.6368181
• Molar Refractivity: 44.9808 cm^3
• Polarizability: 16.73835 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%