3-ethyl-2-ethynylpyridine

• ChemBase ID: 799152
• Molecular Formular: C9H9N
• Molecular Mass: 131.17446
• Monoisotopic Mass: 131.07349929
• SMILES: n1c(c(ccc1)CC)C#C
• Canonical SMILES: CCc1cccnc1C#C
• InChI: InChI=1S/C9H9N/c1-3-8-6-5-7-10-9(8)4-2/h2,5-7H,3H2,1H3
• InChIKey: VWVSNBBBQILZEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-ethynylpyridine
• IUPAC Traditional name: 3-ethyl-2-ethynylpyridine
• Synonyms: 3-ethyl-2-ethynylpyridine

Database IDs

• CAS Number: 96439-97-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2337468
• LogD (pH = 7.4): 2.250037
• Log P: 2.2502491
• Molar Refractivity: 38.3436 cm^3
• Polarizability: 15.635182 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%