4-ethynyl-3-methylpyridine

• ChemBase ID: 814660
• Molecular Formular: C8H7N
• Molecular Mass: 117.14788
• Monoisotopic Mass: 117.05784923
• SMILES: n1cc(c(cc1)C#C)C
• Canonical SMILES: C#Cc1ccncc1C
• InChI: InChI=1S/C8H7N/c1-3-8-4-5-9-6-7(8)2/h1,4-6H,2H3
• InChIKey: UMXBMEVYOBWMBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 30413-60-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2671628
• LogD (pH = 7.4): 1.4174175
• Log P: 1.4198301
• Molar Refractivity: 34.1146 cm^3
• Polarizability: 13.7841 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%