methyl 4-[2-(trimethylsilyl)ethynyl]pyridine-3-carboxylate

• ChemBase ID: 814001
• Molecular Formular: C12H15NO2Si
• Molecular Mass: 233.3385
• Monoisotopic Mass: 233.08720526
• SMILES: O(C(=O)c1c(ccnc1)C#C[Si](C)(C)C)C
• Canonical SMILES: COC(=O)c1cnccc1C#C[Si](C)(C)C
• InChI: InChI=1S/C12H15NO2Si/c1-15-12(14)11-9-13-7-5-10(11)6-8-16(2,3)4/h5,7,9H,1-4H3
• InChIKey: XBLYFAQZQXSGNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[2-(trimethylsilyl)ethynyl]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 4-[2-(trimethylsilyl)ethynyl]pyridine-3-carboxylate
• Synonyms: methyl 4-((trimethylsilyl)ethynyl)nicotinate

Database IDs

• CAS Number: 1196156-28-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8787534
• LogD (pH = 7.4): 2.8814652
• Log P: 2.8815
• Molar Refractivity: 56.163 cm^3
• Polarizability: 24.888245 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%