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1032758-80-7 molecular structure
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3-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

ChemBase ID: 143122
Molecular Formular: C11H16BN3O4
Molecular Mass: 265.07344
Monoisotopic Mass: 265.12338641
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1cc(c(nc1)N)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cc(cnc1N)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C11H16BN3O4/c1-10(2)11(3,4)19-12(18-10)7-5-8(15(16)17)9(13)14-6-7/h5-6H,1-4H3,(H2,13,14)
InChIKey:
HXMCKJVPNJJZTO-UHFFFAOYSA-N

Cite this record

CBID:143122 http://www.chembase.cn/molecule-143122.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
IUPAC Traditional name
3-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
Synonyms
3-Nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
3-Nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
6-Amino-5-nitropyridine-3-boronic acid pinacol ester
2-Amino-3-nitropyridine-5-boronic acid pinacol ester
3-硝基-5-(4,4,5,5-四甲基-1,3,2-二氧杂环戊硼烷-2-基)吡啶-2-胺
6-氨基-5-硝基吡啶-3-硼酸频哪醇酯
2-氨基-3-硝基吡啶-5-硼酸频哪醇酯
CAS Number
1032758-80-7
MDL Number
MFCD11867866
PubChem SID
162237344
PubChem CID
46738009

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46738009 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.969296  H Acceptors
H Donor LogD (pH = 5.5) 3.1074886 
LogD (pH = 7.4) 3.1074998  Log P 3.1075 
Molar Refractivity 64.8906 cm3 Polarizability 26.171602 Å3
Polar Surface Area 100.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
169-174 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C11H16BN3O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 708895 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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