2,3-dimethylpyridin-1-ium-1-olate

• ChemBase ID: 76845
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: [n+]1(c(c(ccc1)C)C)[O-]
• Canonical SMILES: Cc1[n+]([O-])cccc1C
• InChI: InChI=1S/C7H9NO/c1-6-4-3-5-8(9)7(6)2/h3-5H,1-2H3
• InChIKey: QWLULCKKOHDCIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethylpyridin-1-ium-1-olate
• IUPAC Traditional name: 2,3-dimethylpyridin-1-ium-1-olate
• Synonyms: 2,3-Lutidine-N-oxide; 2,3-Dimethylpyridine N-oxide

Database IDs

• CAS Number: 22710-07-2
• MDL Number: MFCD00460842
• PubChem SID: 162041747
• PubChem CID: 3840573

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.72591317
• LogD (pH = 7.4): 0.7259852
• Log P: 0.7259861
• Molar Refractivity: 37.75 cm^3
• Polarizability: 13.417168 Å^3
• Polar Surface Area: 25.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant