5-ethynyl-2-methylpyridine

• ChemBase ID: 308928
• Molecular Formular: C8H7N
• Molecular Mass: 117.14788
• Monoisotopic Mass: 117.05784923
• SMILES: C(#C)c1cnc(cc1)C
• Canonical SMILES: C#Cc1ccc(nc1)C
• InChI: InChI=1S/C8H7N/c1-3-8-5-4-7(2)9-6-8/h1,4-6H,2H3
• InChIKey: NKVINJAPLKEYQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethynyl-2-methylpyridine
• IUPAC Traditional name: 5-ethynyl-2-methylpyridine
• Synonyms: 5-ethynyl-2-methylpyridine

Database IDs

• CAS Number: 1945-85-3; 37972-24-0

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9606317
• LogD (pH = 7.4): 1.0367098
• Log P: 1.0377789
• Molar Refractivity: 33.6649 cm^3
• Polarizability: 13.78574 Å^3
• Polar Surface Area: 12.89 Å^2

PROPERTIES

Product Information

• Purity: 98%