(1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-imidazol-4-yl)boronic acid

• ChemBase ID: 803372
• Molecular Formular: C9H19BN2O3Si
• Molecular Mass: 242.15526
• Monoisotopic Mass: 242.12579941
• SMILES: B(O)(O)c1ncn(c1)COCC[Si](C)(C)C
• Canonical SMILES: OB(c1ncn(c1)COCC[Si](C)(C)C)O
• InChI: InChI=1S/C9H19BN2O3Si/c1-16(2,3)5-4-15-8-12-6-9(10(13)14)11-7-12/h6-7,13-14H,4-5,8H2,1-3H3
• InChIKey: OJYANZSFVSKGAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-imidazol-4-yl)boronic acid
• IUPAC Traditional name: 1-{[2-(trimethylsilyl)ethoxy]methyl}imidazol-4-ylboronic acid
• Synonyms: (1-([2-(TRIMETHYLSILYL)ETHOXY]METHYL)-1H-IMIDAZOL-4-YL)BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.910916
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.032987
• LogD (pH = 7.4): 2.175406
• Log P: 2.3356
• Molar Refractivity: 55.0521 cm^3
• Polarizability: 25.058361 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%