[1-(tert-butyldimethylsilyl)-1H-indol-3-yl]boronic acid

• ChemBase ID: 307354
• Molecular Formular: C14H22BNO2Si
• Molecular Mass: 275.22648
• Monoisotopic Mass: 275.15128588
• SMILES: n1(cc(c2c1cccc2)B(O)O)[Si](C(C)(C)C)(C)C
• Canonical SMILES: OB(c1cn(c2c1cccc2)[Si](C(C)(C)C)(C)C)O
• InChI: InChI=1S/C14H22BNO2Si/c1-14(2,3)19(4,5)16-10-12(15(17)18)11-8-6-7-9-13(11)16/h6-10,17-18H,1-5H3
• InChIKey: GSNHHLNDEKIFIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(tert-butyldimethylsilyl)-1H-indol-3-yl]boronic acid
• IUPAC Traditional name: 1-(tert-butyldimethylsilyl)indol-3-ylboronic acid
• Synonyms: {1-[tert-butyl(dimethyl)silyl]-1H-indol-3-yl}boronic acid; (1-[TERT-BUTYL(DIMETHYL)SILYL]-1H-INDOL-3-YL)BORONIC ACID

Database IDs

• CAS Number: 159590-02-0
• MDL Number: MFCD03093099

CALCULATED PROPERTIES

• Acid pKa: 8.549061
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6429143
• LogD (pH = 7.4): 3.613686
• Log P: 3.6433
• Molar Refractivity: 73.3632 cm^3
• Polarizability: 32.76151 Å^3
• Polar Surface Area: 45.39 Å^2

PROPERTIES

Product Information

• Purity: 98%