2,5-diethynylpyridine

• ChemBase ID: 799142
• Molecular Formular: C9H5N
• Molecular Mass: 127.1427
• Monoisotopic Mass: 127.04219917
• SMILES: n1c(ccc(c1)C#C)C#C
• Canonical SMILES: C#Cc1ccc(cn1)C#C
• InChI: InChI=1S/C9H5N/c1-3-8-5-6-9(4-2)10-7-8/h1-2,5-7H
• InChIKey: XTNNSWWCUMBUHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diethynylpyridine
• IUPAC Traditional name: 2,5-diethynylpyridine
• Synonyms: 2,5-diethynylpyridine

Database IDs

• CAS Number: 137000-75-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4426147
• LogD (pH = 7.4): 1.4430883
• Log P: 1.4430943
• Molar Refractivity: 33.8737 cm^3
• Polarizability: 14.599035 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%