3-ethynyl-4-methylpyridine

• ChemBase ID: 814659
• Molecular Formular: C8H7N
• Molecular Mass: 117.14788
• Monoisotopic Mass: 117.05784923
• SMILES: n1cc(c(cc1)C)C#C
• Canonical SMILES: C#Cc1cnccc1C
• InChI: InChI=1S/C8H7N/c1-3-8-6-9-5-4-7(8)2/h1,4-6H,2H3
• InChIKey: BHTSIYCRJMKMGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethynyl-4-methylpyridine
• IUPAC Traditional name: 3-ethynyl-4-methylpyridine
• Synonyms: 3-ethynyl-4-methylpyridine

Database IDs

• CAS Number: 30413-62-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.298435
• LogD (pH = 7.4): 1.4180034
• Log P: 1.4198301
• Molar Refractivity: 34.1146 cm^3
• Polarizability: 13.784756 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%