2-ethynyl-6-methylpyridine

• ChemBase ID: 235391
• Molecular Formular: C8H7N
• Molecular Mass: 117.14788
• Monoisotopic Mass: 117.05784923
• SMILES: C(#C)c1nc(ccc1)C
• Canonical SMILES: C#Cc1cccc(n1)C
• InChI: InChI=1S/C8H7N/c1-3-8-6-4-5-7(2)9-8/h1,4-6H,2H3
• InChIKey: RUFOVPQUNXLVFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynyl-6-methylpyridine
• IUPAC Traditional name: 2-ethynyl-6-methylpyridine
• Synonyms: 2-ethynyl-6-methylpyridine

Database IDs

• CAS Number: 30413-58-2
• MDL Number: MFCD08703491
• PubChem SID: 164291301
• PubChem CID: 13400635

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3920621
• LogD (pH = 7.4): 1.4232168
• Log P: 1.4236292
• Molar Refractivity: 33.2929 cm^3
• Polarizability: 13.7893095 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.414

Product Information

• Purity: 95%