{5-[(tert-butyldimethylsilyl)oxy]pyridin-3-yl}boronic acid

• ChemBase ID: 804262
• Molecular Formular: C11H20BNO3Si
• Molecular Mass: 253.1779
• Monoisotopic Mass: 253.13055044
• SMILES: B(O)(O)c1cncc(c1)O[Si](C)(C)C(C)(C)C
• Canonical SMILES: OB(c1cncc(c1)O[Si](C(C)(C)C)(C)C)O
• InChI: InChI=1S/C11H20BNO3Si/c1-11(2,3)17(4,5)16-10-6-9(12(14)15)7-13-8-10/h6-8,14-15H,1-5H3
• InChIKey: LTZDPPIAAAILAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[(tert-butyldimethylsilyl)oxy]pyridin-3-yl}boronic acid
• IUPAC Traditional name: 5-[(tert-butyldimethylsilyl)oxy]pyridin-3-ylboronic acid
• Synonyms: 5-([TERT-BUTYL(DIMETHYL)SILYL]OXY)PYRIDINE-3-BORONIC ACID

Database IDs

• CAS Number: 173999-08-1

CALCULATED PROPERTIES

• Acid pKa: 8.297155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2547805
• LogD (pH = 7.4): 2.2095487
• Log P: 2.2612
• Molar Refractivity: 60.2756 cm^3
• Polarizability: 27.302418 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%