[1-(tert-butyldimethylsilyl)-1H-indol-5-yl]boronic acid

• ChemBase ID: 87654
• Molecular Formular: C14H22BNO2Si
• Molecular Mass: 275.22648
• Monoisotopic Mass: 275.15128588
• SMILES: n1(c2ccc(cc2cc1)B(O)O)[Si](C)(C)C(C)(C)C
• Canonical SMILES: OB(c1ccc2c(c1)ccn2[Si](C(C)(C)C)(C)C)O
• InChI: InChI=1S/C14H22BNO2Si/c1-14(2,3)19(4,5)16-9-8-11-10-12(15(17)18)6-7-13(11)16/h6-10,17-18H,1-5H3
• InChIKey: PPFZQIOBIOETAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(tert-butyldimethylsilyl)-1H-indol-5-yl]boronic acid
• IUPAC Traditional name: 1-(tert-butyldimethylsilyl)indol-5-ylboronic acid
• Synonyms: (5-Borono-1H-indol-1-yl)(tert-butyl)dimethylsilane; 5-Borono-1-[(tert-butyl)dimethylsilyl]-1H-indole; 1-[(tert-Butyl)dimethylsilyl]-1H-indole-5-boronic acid

Database IDs

• CAS Number: 913835-68-4
• MDL Number: MFCD03095156
• PubChem SID: 162074694
• PubChem CID: 4372773

CALCULATED PROPERTIES

• Acid pKa: 8.705759
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6430311
• LogD (pH = 7.4): 3.622446
• Log P: 3.6433
• Molar Refractivity: 73.3632 cm^3
• Polarizability: 32.75426 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248-250°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon