2-ethynyl-4-methylpyridine

• ChemBase ID: 309031
• Molecular Formular: C8H7N
• Molecular Mass: 117.14788
• Monoisotopic Mass: 117.05784923
• SMILES: C(#C)c1nccc(c1)C
• Canonical SMILES: Cc1cc(ncc1)C#C
• InChI: InChI=1S/C8H7N/c1-3-8-6-7(2)4-5-9-8/h1,4-6H,2H3
• InChIKey: CHNFBIGZXCEXGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynyl-4-methylpyridine
• IUPAC Traditional name: 2-ethynyl-4-methylpyridine
• Synonyms: 2-ethynyl-4-methylpyridine

Database IDs

• CAS Number: 30413-54-8
• MDL Number: MFCD13175245

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7713723
• LogD (pH = 7.4): 1.8052299
• Log P: 1.8056804
• Molar Refractivity: 33.7426 cm^3
• Polarizability: 13.787459 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%