[1-(tert-butyldimethylsilyl)-1H-indol-4-yl]boronic acid

• ChemBase ID: 92788
• Molecular Formular: C14H22BNO2Si
• Molecular Mass: 275.22648
• Monoisotopic Mass: 275.15128588
• SMILES: n1(c2c(c(ccc2)B(O)O)cc1)[Si](C)(C)C(C)(C)C
• Canonical SMILES: OB(c1cccc2c1ccn2[Si](C(C)(C)C)(C)C)O
• InChI: InChI=1S/C14H22BNO2Si/c1-14(2,3)19(4,5)16-10-9-11-12(15(17)18)7-6-8-13(11)16/h6-10,17-18H,1-5H3
• InChIKey: PTZKCFPZTHUQTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(tert-butyldimethylsilyl)-1H-indol-4-yl]boronic acid
• IUPAC Traditional name: 1-(tert-butyldimethylsilyl)indol-4-ylboronic acid
• Synonyms: 1-(tert-Butyldimethylsilyl)-1H-indole-4-boronic acid 98%; 1-TBDMS-4-indoleboronic acid; 1-(tert-Butyldimethylsilyl)indole-4-boronic acid; 1-(叔丁基二甲基硅烷)吲哚-4-硼酸

Database IDs

• CAS Number: 351457-64-2
• MDL Number: MFCD08436007
• PubChem SID: 162079486
• PubChem CID: 22352397

CALCULATED PROPERTIES

• Acid pKa: 8.602116
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6429586
• LogD (pH = 7.4): 3.616991
• Log P: 3.6433
• Molar Refractivity: 73.3632 cm^3
• Polarizability: 32.75892 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-135°C; 130-135°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%