6-ethynylpyridine-2-carbaldehyde

• ChemBase ID: 799151
• Molecular Formular: C8H5NO
• Molecular Mass: 131.1314
• Monoisotopic Mass: 131.03711379
• SMILES: c1cc(nc(c1)C=O)C#C
• Canonical SMILES: O=Cc1cccc(n1)C#C
• InChI: InChI=1S/C8H5NO/c1-2-7-4-3-5-8(6-10)9-7/h1,3-6H
• InChIKey: PQTBOUTVACLTJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethynylpyridine-2-carbaldehyde
• IUPAC Traditional name: 6-ethynylpyridine-2-carbaldehyde
• Synonyms: 6-ethynylpicolinaldehyde

Database IDs

• CAS Number: 183438-97-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6791427
• LogD (pH = 7.4): 1.6793025
• Log P: 1.6793045
• Molar Refractivity: 34.9002 cm^3
• Polarizability: 13.907415 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%