{8-[(tert-butyldimethylsilyl)oxy]quinolin-7-yl}boronic acid

• ChemBase ID: 237657
• Molecular Formular: C15H22BNO3Si
• Molecular Mass: 303.23658
• Monoisotopic Mass: 303.1462005
• SMILES: c1(c(B(O)O)ccc2c1nccc2)O[Si](C(C)(C)C)(C)C
• Canonical SMILES: OB(c1ccc2c(c1O[Si](C(C)(C)C)(C)C)nccc2)O
• InChI: InChI=1S/C15H22BNO3Si/c1-15(2,3)21(4,5)20-14-12(16(18)19)9-8-11-7-6-10-17-13(11)14/h6-10,18-19H,1-5H3
• InChIKey: YLOQSWUGJPCVIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {8-[(tert-butyldimethylsilyl)oxy]quinolin-7-yl}boronic acid
• IUPAC Traditional name: 8-[(tert-butyldimethylsilyl)oxy]quinolin-7-ylboronic acid
• Synonyms: {8-[(tert-butyldimethylsilyl)oxy]quinolin-7-yl}boranediol

Database IDs

• MDL Number: MFCD22375243
• PubChem SID: 164293567
• PubChem CID: 71755975

CALCULATED PROPERTIES

• Acid pKa: 8.376043
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6619015
• LogD (pH = 7.4): 3.6190917
• Log P: 3.6625
• Molar Refractivity: 76.3538 cm^3
• Polarizability: 34.826946 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 3.96

Product Information

• Purity: 95%