5-ethynylpyridine-3-carbaldehyde

• ChemBase ID: 799150
• Molecular Formular: C8H5NO
• Molecular Mass: 131.1314
• Monoisotopic Mass: 131.03711379
• SMILES: c1c(cncc1C#C)C=O
• Canonical SMILES: O=Cc1cncc(c1)C#C
• InChI: InChI=1S/C8H5NO/c1-2-7-3-8(6-10)5-9-4-7/h1,3-6H
• InChIKey: POPXBLXAVUEVOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethynylpyridine-3-carbaldehyde
• IUPAC Traditional name: 5-ethynylpyridine-3-carbaldehyde
• Synonyms: 5-ethynylnicotinaldehyde

Database IDs

• CAS Number: 252989-57-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.61777455
• LogD (pH = 7.4): 0.6188967
• Log P: 0.618911
• Molar Refractivity: 35.6574 cm^3
• Polarizability: 13.899861 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%