4-ethynylpyridine

• ChemBase ID: 799107
• Molecular Formular: C7H5N
• Molecular Mass: 103.1213
• Monoisotopic Mass: 103.04219917
• SMILES: n1ccc(cc1)C#C
• Canonical SMILES: C#Cc1ccncc1
• InChI: InChI=1S/C7H5N/c1-2-7-3-5-8-6-4-7/h1,3-6H
• InChIKey: FDEDJRHULYIJOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethynylpyridine
• IUPAC Traditional name: 4-ethynylpyridine
• Synonyms: 4-ethynylpyridine

Database IDs

• CAS Number: 2510-22-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8473656
• LogD (pH = 7.4): 0.9055998
• Log P: 0.90640867
• Molar Refractivity: 29.0734 cm^3
• Polarizability: 12.016745 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%