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

• ChemBase ID: 51672
• Molecular Formular: C12H13FN2Si
• Molecular Mass: 232.3289232
• Monoisotopic Mass: 232.08320318
• SMILES: c1(cnc2c(c1C#C[Si](C)(C)C)cc[nH]2)F
• Canonical SMILES: Fc1cnc2c(c1C#C[Si](C)(C)C)cc[nH]2
• InChI: InChI=1S/C12H13FN2Si/c1-16(2,3)7-5-9-10-4-6-14-12(10)15-8-11(9)13/h4,6,8H,1-3H3,(H,14,15)
• InChIKey: CWLBIWBZPQAUCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-4-[2-(trimethylsilyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 5-fluoro-4-[2-(trimethylsilyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 5-Fluoro-4-((trimethylsilyl)ethynyl)-1H-pyrrolo[2,3-b]pyridine; 5-Fluoro-4-((trimethylsilyl)ethynyl)-1H-pyrrolo-[2,3-b]pyridine; 5-Fluoro-4-((trimethylsilyl)ethynyl)-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1228666-01-0
• MDL Number: MFCD16628256
• PubChem SID: 162056435
• PubChem CID: 49761626

CALCULATED PROPERTIES

• Acid pKa: 14.503188
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4046426
• LogD (pH = 7.4): 3.4046993
• Log P: 3.4047
• Molar Refractivity: 55.3932 cm^3
• Polarizability: 24.664318 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): C12H13FN2Si

DETAILS

Sigma Aldrich - ADE001064

Other Notes
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