4-ethynyl-2-methoxypyridine

• ChemBase ID: 813747
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: n1c(cc(cc1)C#C)OC
• Canonical SMILES: COc1nccc(c1)C#C
• InChI: InChI=1S/C8H7NO/c1-3-7-4-5-9-8(6-7)10-2/h1,4-6H,2H3
• InChIKey: PDGGEISQQSILHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethynyl-2-methoxypyridine
• IUPAC Traditional name: 4-ethynyl-2-methoxypyridine
• Synonyms: 4-ethynyl-2-methoxypyridine

Database IDs

• CAS Number: 1060816-39-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3426273
• LogD (pH = 7.4): 1.3431878
• Log P: 1.343195
• Molar Refractivity: 35.8501 cm^3
• Polarizability: 14.523249 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%