3-ethynyl-2-methoxypyridine

• ChemBase ID: 89647
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: n1c(c(ccc1)C#C)OC
• Canonical SMILES: COc1ncccc1C#C
• InChI: InChI=1S/C8H7NO/c1-3-7-5-4-6-9-8(7)10-2/h1,4-6H,2H3
• InChIKey: NGVYZIIHZNTDSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethynyl-2-methoxypyridine
• IUPAC Traditional name: 3-ethynyl-2-methoxypyridine
• Synonyms: 3-Ethynylpyridin-2-yl methyl ether; (2-Methoxypyridin-3-yl)acetylene; 3-Ethynyl-2-methoxypyridine

Database IDs

• CAS Number: 1196145-21-7
• PubChem SID: 162076510
• PubChem CID: 57416830

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3429735
• LogD (pH = 7.4): 1.3431921
• Log P: 1.343195
• Molar Refractivity: 35.8501 cm^3
• Polarizability: 14.527206 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon

Product Information

• Purity: 98%