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215656-99-8 molecular structure
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4-[(tert-butyldimethylsilyl)oxy]-2-nitroaniline

ChemBase ID: 163374
Molecular Formular: C12H20N2O3Si
Molecular Mass: 268.3843
Monoisotopic Mass: 268.12431904
SMILES and InChIs

SMILES:
c1c(c(cc(c1)O[Si](C)(C)C(C)(C)C)[N+](=O)[O-])N
Canonical SMILES:
[O-][N+](=O)c1cc(ccc1N)O[Si](C(C)(C)C)(C)C
InChI:
InChI=1S/C12H20N2O3Si/c1-12(2,3)18(4,5)17-9-6-7-10(13)11(8-9)14(15)16/h6-8H,13H2,1-5H3
InChIKey:
IYNJDAOTEAHWJH-UHFFFAOYSA-N

Cite this record

CBID:163374 http://www.chembase.cn/molecule-163374.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(tert-butyldimethylsilyl)oxy]-2-nitroaniline
IUPAC Traditional name
4-[(tert-butyldimethylsilyl)oxy]-2-nitroaniline
Synonyms
4-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-2-nitro-benzenamine
4-(tert-Butyldimethylsilyl)oxy-2-nitroaniline
CAS Number
215656-99-8
PubChem SID
162257509
PubChem CID
12042299

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B691535 external link Add to cart
PubChem 12042299 external link
Data Source Data ID Price
TRC
B691535 external link Add to cart Please log in.
Data Source Data ID
PubChem 12042299 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.246244  H Acceptors
H Donor LogD (pH = 5.5) 3.8002918 
LogD (pH = 7.4) 3.8003  Log P 3.8003 
Molar Refractivity 69.9121 cm3 Polarizability 28.010172 Å3
Polar Surface Area 81.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Brown Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B691535 external link
Intermediate in the production of antithrombotic agents.

REFERENCES

REFERENCES

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  • • Wiley, M., et al.: J. Med. Chem., 43, 883 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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