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

• ChemBase ID: 801831
• Molecular Formular: C15H13NO
• Molecular Mass: 223.26982
• Monoisotopic Mass: 223.09971404
• SMILES: n1c(ccc(c1)OCc1ccccc1)CC#C
• Canonical SMILES: C#CCc1ccc(cn1)OCc1ccccc1
• InChI: InChI=1S/C15H13NO/c1-2-6-14-9-10-15(11-16-14)17-12-13-7-4-3-5-8-13/h1,3-5,7-11H,6,12H2
• InChIKey: VWJFKRJGODKNIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-2-(prop-2-yn-1-yl)pyridine
• IUPAC Traditional name: 5-(benzyloxy)-2-(prop-2-yn-1-yl)pyridine
• Synonyms: 5-(BENZYLOXY)-2-PROP-2-YNYLPYRIDINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7818873
• LogD (pH = 7.4): 2.7915702
• Log P: 2.791695
• Molar Refractivity: 67.2579 cm^3
• Polarizability: 25.98551 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%