4-ethynyl-3-methoxypyridine

• ChemBase ID: 813996
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: n1cc(c(cc1)C#C)OC
• Canonical SMILES: COc1cnccc1C#C
• InChI: InChI=1S/C8H7NO/c1-3-7-4-5-9-6-8(7)10-2/h1,4-6H,2H3
• InChIKey: AZGBYLUQCWWSFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethynyl-3-methoxypyridine
• IUPAC Traditional name: 4-ethynyl-3-methoxypyridine
• Synonyms: 4-ethynyl-3-methoxypyridine

Database IDs

• CAS Number: 1196146-49-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.692675
• LogD (pH = 7.4): 0.7479727
• Log P: 0.7487374
• Molar Refractivity: 35.5366 cm^3
• Polarizability: 14.521857 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%