2-(prop-2-yn-1-yl)pyridine

• ChemBase ID: 801826
• Molecular Formular: C8H7N
• Molecular Mass: 117.14788
• Monoisotopic Mass: 117.05784923
• SMILES: n1c(cccc1)CC#C
• Canonical SMILES: C#CCc1ccccn1
• InChI: InChI=1S/C8H7N/c1-2-5-8-6-3-4-7-9-8/h1,3-4,6-7H,5H2
• InChIKey: USFLAYOHILWZLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-yn-1-yl)pyridine
• IUPAC Traditional name: 2-(prop-2-yn-1-yl)pyridine
• Synonyms: 2-PROP-2-YNYLPYRIDINE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2033961
• LogD (pH = 7.4): 1.2246155
• Log P: 1.2248933
• Molar Refractivity: 36.1821 cm^3
• Polarizability: 13.871691 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%