4-bromo-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-imidazole

• ChemBase ID: 813816
• Molecular Formular: C9H17BrN2OSi
• Molecular Mass: 277.23358
• Monoisotopic Mass: 276.02935171
• SMILES: n1(cnc(c1)Br)COCC[Si](C)(C)C
• Canonical SMILES: Brc1ncn(c1)COCC[Si](C)(C)C
• InChI: InChI=1S/C9H17BrN2OSi/c1-14(2,3)5-4-13-8-12-6-9(10)11-7-12/h6-7H,4-5,8H2,1-3H3
• InChIKey: QZQNLDDEEOOPRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-imidazole
• IUPAC Traditional name: 4-bromo-1-{[2-(trimethylsilyl)ethoxy]methyl}imidazole
• Synonyms: 4-bromo-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-imidazole

Database IDs

• CAS Number: 211615-79-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.193931
• LogD (pH = 7.4): 3.232583
• Log P: 3.2331
• Molar Refractivity: 58.6581 cm^3
• Polarizability: 24.718565 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%