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351457-64-2 molecular structure
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[1-(tert-butyldimethylsilyl)-1H-indol-4-yl]boronic acid

ChemBase ID: 92788
Molecular Formular: C14H22BNO2Si
Molecular Mass: 275.22648
Monoisotopic Mass: 275.15128588
SMILES and InChIs

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

Cite this record

CBID:92788 http://www.chembase.cn/molecule-92788.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
351457-64-2
MDL Number
MFCD08436007
PubChem SID
162079486
PubChem CID
22352397

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22352397 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.602116  H Acceptors
H Donor LogD (pH = 5.5) 3.6429586 
LogD (pH = 7.4) 3.616991  Log P 3.6433 
Molar Refractivity 73.3632 cm3 Polarizability 32.75892 Å3
Polar Surface Area 45.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
130-135°C expand Show data source
130-135°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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