[1-(tert-butyldimethylsilyl)-1H-indol-6-yl]boronic acid

• ChemBase ID: 87655
• Molecular Formular: C14H22BNO2Si
• Molecular Mass: 275.22648
• Monoisotopic Mass: 275.15128588
• SMILES: n1(c2cc(ccc2cc1)B(O)O)[Si](C)(C(C)(C)C)C
• Canonical SMILES: OB(c1ccc2c(c1)n(cc2)[Si](C(C)(C)C)(C)C)O
• InChI: InChI=1S/C14H22BNO2Si/c1-14(2,3)19(4,5)16-9-8-11-6-7-12(15(17)18)10-13(11)16/h6-10,17-18H,1-5H3
• InChIKey: KALVCXCOXCPCOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(tert-butyldimethylsilyl)-1H-indol-6-yl]boronic acid
• IUPAC Traditional name: 1-(tert-butyldimethylsilyl)indol-6-ylboronic acid
• Synonyms: 1-(tert-Butyldimethylsilyl)-1H-indol-6-ylboronic acid 98%

Database IDs

• CAS Number: 913835-60-6
• MDL Number: MFCD03095157
• PubChem SID: 162074695
• PubChem CID: 4372774

CALCULATED PROPERTIES

• Acid pKa: 8.703761
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.64303
• LogD (pH = 7.4): 3.622352
• Log P: 3.6433
• Molar Refractivity: 73.3632 cm^3
• Polarizability: 32.758293 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217-219°C

Safety Information

• Storage Warning: Irritant/Keep Cold