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

• ChemBase ID: 814028
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: n1c(ccc(c1)CC#C)OC
• Canonical SMILES: C#CCc1ccc(nc1)OC
• InChI: InChI=1S/C9H9NO/c1-3-4-8-5-6-9(11-2)10-7-8/h1,5-7H,4H2,2H3
• InChIKey: XUYUFAHMCCCPRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-(prop-2-yn-1-yl)pyridine
• IUPAC Traditional name: 2-methoxy-5-(prop-2-yn-1-yl)pyridine
• Synonyms: 2-methoxy-5-(prop-2-ynyl)pyridine

Database IDs

• CAS Number: 1196153-78-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.787167
• LogD (pH = 7.4): 1.7877561
• Log P: 1.7877636
• Molar Refractivity: 43.3826 cm^3
• Polarizability: 16.372845 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%