3-ethynylpyridine-4-carbaldehyde

• ChemBase ID: 813987
• Molecular Formular: C8H5NO
• Molecular Mass: 131.1314
• Monoisotopic Mass: 131.03711379
• SMILES: c1(c(cncc1)C#C)C=O
• Canonical SMILES: O=Cc1ccncc1C#C
• InChI: InChI=1S/C8H5NO/c1-2-7-5-9-4-3-8(7)6-10/h1,3-6H
• InChIKey: SCYSVFOTYOCVSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethynylpyridine-4-carbaldehyde
• IUPAC Traditional name: 3-ethynylpyridine-4-carbaldehyde
• Synonyms: 3-ethynylisonicotinaldehyde

Database IDs

• CAS Number: 1196153-32-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.61855525
• LogD (pH = 7.4): 0.61890656
• Log P: 0.618911
• Molar Refractivity: 35.6574 cm^3
• Polarizability: 13.901416 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%