3-[2-(trimethylsilyl)ethynyl]pyridine-2-carboxamide

• ChemBase ID: 23704
• Molecular Formular: C11H14N2OSi
• Molecular Mass: 218.32716
• Monoisotopic Mass: 218.08753961
• SMILES: c1cnc(c(c1)C#C[Si](C)(C)C)C(=O)N
• Canonical SMILES: NC(=O)c1ncccc1C#C[Si](C)(C)C
• InChI: InChI=1S/C11H14N2OSi/c1-15(2,3)8-6-9-5-4-7-13-10(9)11(12)14/h4-5,7H,1-3H3,(H2,12,14)
• InChIKey: OGACQPYTBNGLQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(trimethylsilyl)ethynyl]pyridine-2-carboxamide
• IUPAC Traditional name: 3-[2-(trimethylsilyl)ethynyl]pyridine-2-carboxamide
• Synonyms: 3-Trimethylsilanylethynyl-pyridine-2-carboxylic acid amide; 3-Trimethylsilanylethynyl-pyridine-2-carboxylic acid amide

Database IDs

• CAS Number: 499193-54-3
• MDL Number: MFCD06658999
• PubChem SID: 160987011
• PubChem CID: 17998782

CALCULATED PROPERTIES

• Acid pKa: 13.734045
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7840954
• LogD (pH = 7.4): 1.7840997
• Log P: 1.7841
• Molar Refractivity: 52.8441 cm^3
• Polarizability: 23.306547 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C11H14N2OSi

DETAILS

Sigma Aldrich - ADE000260

Other Notes
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