2-ethynyl-5-methylpyridin-1-ium-1-olate

• ChemBase ID: 799106
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: [n+]1(c(ccc(c1)C)C#C)[O-]
• Canonical SMILES: C#Cc1ccc(c[n+]1[O-])C
• InChI: InChI=1S/C8H7NO/c1-3-8-5-4-7(2)6-9(8)10/h1,4-6H,2H3
• InChIKey: QHKMSCJGDWVNQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynyl-5-methylpyridin-1-ium-1-olate
• IUPAC Traditional name: 2-ethynyl-5-methylpyridin-1-ium-1-olate
• Synonyms: 2-ethynyl-5-methylpyridine 1-oxide

Database IDs

• CAS Number: 499187-53-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.59724814
• LogD (pH = 7.4): 0.5972611
• Log P: 0.59726125
• Molar Refractivity: 37.3044 cm^3
• Polarizability: 14.2329645 Å^3
• Polar Surface Area: 26.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%