2,6-diethynylpyridine

• ChemBase ID: 799143
• Molecular Formular: C9H5N
• Molecular Mass: 127.1427
• Monoisotopic Mass: 127.04219917
• SMILES: n1c(cccc1C#C)C#C
• Canonical SMILES: C#Cc1cccc(n1)C#C
• InChI: InChI=1S/C9H5N/c1-3-8-6-5-7-9(4-2)10-8/h1-2,5-7H
• InChIKey: VYRLFYTZNXGQIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diethynylpyridine
• IUPAC Traditional name: 2,6-diethynylpyridine
• Synonyms: 2,6-diethynylpyridine

Database IDs

• CAS Number: 75867-46-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8287158
• LogD (pH = 7.4): 1.8289417
• Log P: 1.8289446
• Molar Refractivity: 33.5017 cm^3
• Polarizability: 14.602813 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%