3-methyl-6-[2-(trimethylsilyl)ethynyl]-3H-imidazo[4,5-b]pyridine

• ChemBase ID: 32544
• Molecular Formular: C12H15N3Si
• Molecular Mass: 229.3531
• Monoisotopic Mass: 229.10352403
• SMILES: c1(cnc2c(c1)ncn2C)C#C[Si](C)(C)C
• Canonical SMILES: Cn1cnc2c1ncc(c2)C#C[Si](C)(C)C
• InChI: InChI=1S/C12H15N3Si/c1-15-9-14-11-7-10(8-13-12(11)15)5-6-16(2,3)4/h7-9H,1-4H3
• InChIKey: XWXFNPDZHIPSIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-[2-(trimethylsilyl)ethynyl]-3H-imidazo[4,5-b]pyridine
• IUPAC Traditional name: 3-methyl-6-[2-(trimethylsilyl)ethynyl]imidazo[4,5-b]pyridine
• Synonyms: 3-Methyl-6-((trimethylsilyl)ethynyl)-3H-imidazo-[4,5-b]pyridine; 3-Methyl-6-((trimethylsilyl)ethynyl)-3H-imidazo[4,5-b]pyridine; 3-Methyl-6-((trimethylsilyl)ethynyl)-3H-imidazo[4,5-b]pyridine

Database IDs

• CAS Number: 1138444-16-2
• MDL Number: MFCD11857688
• PubChem SID: 160995851
• PubChem CID: 46736782

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.609416
• LogD (pH = 7.4): 2.6098938
• Log P: 2.6099
• Molar Refractivity: 57.8975 cm^3
• Polarizability: 25.887648 Å^3
• Polar Surface Area: 30.71 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): C12H15N3Si

DETAILS

Sigma Aldrich - ADE001216

Other Notes
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