3-[2-(trimethylsilyl)ethynyl]pyridine-4-carbaldehyde

• ChemBase ID: 813988
• Molecular Formular: C11H13NOSi
• Molecular Mass: 203.31252
• Monoisotopic Mass: 203.07664057
• SMILES: c1(c(cncc1)C#C[Si](C)(C)C)C=O
• Canonical SMILES: O=Cc1ccncc1C#C[Si](C)(C)C
• InChI: InChI=1S/C11H13NOSi/c1-14(2,3)7-5-10-8-12-6-4-11(10)9-13/h4,6,8-9H,1-3H3
• InChIKey: GUTVGUCXXZAUBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(trimethylsilyl)ethynyl]pyridine-4-carbaldehyde
• IUPAC Traditional name: 3-[2-(trimethylsilyl)ethynyl]pyridine-4-carbaldehyde
• Synonyms: 3-((trimethylsilyl)ethynyl)isonicotinaldehyde

Database IDs

• CAS Number: 222167-62-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.409028
• LogD (pH = 7.4): 2.4093952
• Log P: 2.4094
• Molar Refractivity: 50.7217 cm^3
• Polarizability: 22.358961 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%