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1074-98-2 molecular structure
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4-nitropyridin-1-ium-1-olate

ChemBase ID: 76865
Molecular Formular: C5H4N2O3
Molecular Mass: 140.09686
Monoisotopic Mass: 140.022192
SMILES and InChIs

SMILES:
[n+]1(ccc(cc1)[N+](=O)[O-])[O-]
Canonical SMILES:
[O-][n+]1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C5H4N2O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H
InChIKey:
RXKNNAKAVAHBNK-UHFFFAOYSA-N

Cite this record

CBID:76865 http://www.chembase.cn/molecule-76865.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-nitropyridin-1-ium-1-olate
4-nitro-1$l^{5}-pyridin-1-one
IUPAC Traditional name
4-nitropyridine-1-oxide
4-nitropyridin-1-ium-1-olate
4-nitro-1$l^{5}-pyridin-1-one
Synonyms
4-NITRO-N-OXOPYRIDINE
4-Nitropyridine-N-oxide
4-nitropyridine 1-oxide
4-Nitropyridine Oxide
NSC 130895
NSC 5079
p-Nitropyridine N-Oxide
4-Nitropyridine 1-oxide
4-Nitropyridine N-oxide
4-Nitropyridine N-oxide
4-硝基氮氧化吡啶
4-硝基吡啶-N-氧化物
CAS Number
1074-98-2
1124-33-0
EC Number
214-395-4
MDL Number
MFCD00006206
Beilstein Number
124331
PubChem SID
162041767
24861424
PubChem CID
14300
Chemspider ID
13662
Wikipedia Title
4-Nitropyridine-N-oxide

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.56459993  LogD (pH = 7.4) -0.56459934 
Log P -0.56459934  Molar Refractivity 33.5339 cm3
Polarizability 11.910493 Å3 Polar Surface Area 70.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 17.571323 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
158-163°C expand Show data source
158-163°C expand Show data source
159-162 °C(lit.) expand Show data source
160-163°C expand Show data source
Storage Condition
Amber Vial, Refrigerator expand Show data source
Room Temperature (15-30°C) expand Show data source
Storage Warning
Toxic expand Show data source
RTECS
UT6380000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
25-36/37/38 expand Show data source
25-36/37/38-68 expand Show data source
R:25 expand Show data source
Safety Statements
26-36/37-45 expand Show data source
26-45 expand Show data source
S:28-29-36/37/39-45 expand Show data source
EU Classification
T2 expand Show data source
EU Hazard Identification Number
6.1B expand Show data source
Emergency Response Guidebook(ERG) Number
154 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300-H315-H319-H335-H341 expand Show data source
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301 + P310-P305 + P351 + P338 expand Show data source
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C5H4N2O3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05210349 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02155924 external link
May produce a hazy solution in water.
Sigma Aldrich - 346659 external link
Packaging
25, 100 g in poly bottle
Toronto Research Chemicals - N519920 external link
The N-oxide derivative of a nitrated pyridine that has been shown to inhibit Na,K-ATPase activity. 4-Nitropyridine N-Oxide is a quorum sensing inhibitor.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Andreev, V.P. et al.: Pharmac. Chem. J., 40, 347 (2006)
  • • Rasch, M. et al.: J. Appl. Microbiol., 102, 826 (2007):
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PATENTS

PATENTS

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INTERNET

INTERNET

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