4-[2-(trimethylsilyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 23859
• Molecular Formular: C12H14N2Si
• Molecular Mass: 214.33846
• Monoisotopic Mass: 214.09262499
• SMILES: c1cnc2c(c1C#C[Si](C)(C)C)cc[nH]2
• Canonical SMILES: C[Si](C#Cc1ccnc2c1cc[nH]2)(C)C
• InChI: InChI=1S/C12H14N2Si/c1-15(2,3)9-6-10-4-7-13-12-11(10)5-8-14-12/h4-5,7-8H,1-3H3,(H,13,14)
• InChIKey: OKPRDNLCWKLXGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(trimethylsilyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 4-[2-(trimethylsilyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 4-((Trimethylsilyl)ethynyl)-1H-pyrrolo[2,3-b]pyridine; 4-((Trimethylsilyl)ethynyl)-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1015609-91-2
• MDL Number: MFCD09859123
• PubChem SID: 160987166
• PubChem CID: 24229272

CALCULATED PROPERTIES

• Acid pKa: 14.773276
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2502344
• LogD (pH = 7.4): 3.265008
• Log P: 3.2652
• Molar Refractivity: 55.1768 cm^3
• Polarizability: 25.030092 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C12H14N2Si

DETAILS

Sigma Aldrich - ADE000972

Other Notes
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