4-ethynylpyridine-2-carbaldehyde

• ChemBase ID: 813973
• Molecular Formular: C8H5NO
• Molecular Mass: 131.1314
• Monoisotopic Mass: 131.03711379
• SMILES: c1(ccnc(c1)C=O)C#C
• Canonical SMILES: O=Cc1nccc(c1)C#C
• InChI: InChI=1S/C8H5NO/c1-2-7-3-4-9-8(5-7)6-10/h1,3-6H
• InChIKey: JZXMFQRDHALHMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethynylpyridine-2-carbaldehyde
• IUPAC Traditional name: 4-ethynylpyridine-2-carbaldehyde
• Synonyms: 4-ethynylpicolinaldehyde

Database IDs

• CAS Number: 1196153-40-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2914486
• LogD (pH = 7.4): 1.2934288
• Log P: 1.2934542
• Molar Refractivity: 35.2722 cm^3
• Polarizability: 13.9021225 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%