3-ethynyl-4-methoxypyridine

• ChemBase ID: 813984
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: n1cc(c(cc1)OC)C#C
• Canonical SMILES: COc1ccncc1C#C
• InChI: InChI=1S/C8H7NO/c1-3-7-6-9-5-4-8(7)10-2/h1,4-6H,2H3
• InChIKey: ZAMNIPFBYTXZDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196155-25-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3935962
• LogD (pH = 7.4): 0.740728
• Log P: 0.7487374
• Molar Refractivity: 35.5366 cm^3
• Polarizability: 14.52108 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%