5-ethynyl-2-methoxy-3-methylpyridine

• ChemBase ID: 89717
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: n1c(c(cc(c1)C#C)C)OC
• Canonical SMILES: COc1ncc(cc1C)C#C
• InChI: InChI=1S/C9H9NO/c1-4-8-5-7(2)9(11-3)10-6-8/h1,5-6H,2-3H3
• InChIKey: CFCJMAFXIGZJNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethynyl-2-methoxy-3-methylpyridine
• IUPAC Traditional name: 5-ethynyl-2-methoxy-3-methylpyridine
• Synonyms: 5-Ethynyl-2-methoxy-3-picoline; (6-Methoxy-5-methylpyridin-3-yl)acetylene; 5-Ethynyl-2-methoxy-3-methylpyridine

Database IDs

• PubChem SID: 162104707
• PubChem CID: 71300062

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.856259
• LogD (pH = 7.4): 1.8566118
• Log P: 1.8566164
• Molar Refractivity: 40.8913 cm^3
• Polarizability: 16.29116 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/Keep Cold/Store under Argon