3-(prop-2-yn-1-yloxy)pyridine

• ChemBase ID: 802537
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: n1cc(ccc1)OCC#C
• Canonical SMILES: C#CCOc1cccnc1
• InChI: InChI=1S/C8H7NO/c1-2-6-10-8-4-3-5-9-7-8/h1,3-5,7H,6H2
• InChIKey: MTUGIDMNLBLLAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-yn-1-yloxy)pyridine
• IUPAC Traditional name: 3-(prop-2-yn-1-yloxy)pyridine
• Synonyms: 3-(2-PROPYN-1-YLOXY)-PYRIDINE

Database IDs

• CAS Number: 69022-70-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.76208687
• LogD (pH = 7.4): 0.8251035
• Log P: 0.8259852
• Molar Refractivity: 37.9445 cm^3
• Polarizability: 14.530788 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%