Home > Compound List > Compound details
913835-68-4 molecular structure
click picture or here to close

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

ChemBase ID: 87654
Molecular Formular: C14H22BNO2Si
Molecular Mass: 275.22648
Monoisotopic Mass: 275.15128588
SMILES and InChIs

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

Cite this record

CBID:87654 http://www.chembase.cn/molecule-87654.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
913835-68-4
MDL Number
MFCD03095156
PubChem SID
162074694
PubChem CID
4372773

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR3317 external link Add to cart Please log in.
Data Source Data ID
PubChem 4372773 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.705759  H Acceptors
H Donor LogD (pH = 5.5) 3.6430311 
LogD (pH = 7.4) 3.622446  Log P 3.6433 
Molar Refractivity 73.3632 cm3 Polarizability 32.75426 Å3
Polar Surface Area 45.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
248-250°C expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold/Store under Argon expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle