2-bromo-4-ethynylpyridine

• ChemBase ID: 798867
• Molecular Formular: C7H4BrN
• Molecular Mass: 182.01736
• Monoisotopic Mass: 180.95271113
• SMILES: n1c(cc(cc1)C#C)Br
• Canonical SMILES: C#Cc1ccnc(c1)Br
• InChI: InChI=1S/C7H4BrN/c1-2-6-3-4-9-7(8)5-6/h1,3-5H
• InChIKey: MEYDJNWFFQNNFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-ethynylpyridine
• IUPAC Traditional name: 2-bromo-4-ethynylpyridine
• Synonyms: 2-bromo-4-ethynylpyridine

Database IDs

• CAS Number: 1196156-17-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8806653
• LogD (pH = 7.4): 1.8806831
• Log P: 1.8806833
• Molar Refractivity: 37.5384 cm^3
• Polarizability: 14.871963 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%