3-ethynyl-2-methylpyridine

• ChemBase ID: 814661
• Molecular Formular: C8H7N
• Molecular Mass: 117.14788
• Monoisotopic Mass: 117.05784923
• SMILES: n1c(c(ccc1)C#C)C
• Canonical SMILES: C#Cc1cccnc1C
• InChI: InChI=1S/C8H7N/c1-3-8-5-4-6-9-7(8)2/h1,4-6H,2H3
• InChIKey: QWIFZJLXMLPGCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethynyl-2-methylpyridine
• IUPAC Traditional name: 3-ethynyl-2-methylpyridine
• Synonyms: 3-ethynyl-2-methylpyridine

Database IDs

• CAS Number: 30413-55-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9187398
• LogD (pH = 7.4): 1.0360383
• Log P: 1.0377789
• Molar Refractivity: 33.6649 cm^3
• Polarizability: 13.786514 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%