4-nitropyridin-1-ium-1-olate

• ChemBase ID: 76865
• Molecular Formular: C5H4N2O3
• Molecular Mass: 140.09686
• Monoisotopic Mass: 140.022192
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 1124-33-0; 1074-98-2
• EC Number: 214-395-4
• MDL Number: MFCD00006206
• Beilstein Number: 124331
• PubChem SID: 24861424; 162041767
• PubChem CID: 14300
• Chemspider ID: 13662
• Wikipedia Title: 4-Nitropyridine-N-oxide

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.56459993
• LogD (pH = 7.4): -0.56459934
• Log P: -0.56459934
• Molar Refractivity: 33.5339 cm^3
• Polarizability: 11.910493 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 17.571323

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Yellow Solid
• Melting Point: 158-163°C; 158-163°C; 159-162 °C(lit.); 160-163°C

Safety Information

• Storage Condition: Amber Vial, Refrigerator; Room Temperature (15-30°C)
• Storage Warning: Toxic
• RTECS: UT6380000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Australian Hazchem: 2X
• Risk Statements: 25-36/37/38; 25-36/37/38-68; R:25
• Safety Statements: 26-36/37-45; 26-45; S:28-29-36/37/39-45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H315-H319-H335-H341; H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C5H4N2O3

DETAILS

MP Biomedicals - 05210349

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02155924

May produce a hazy solution in water.

Sigma Aldrich - 346659

Packaging
25, 100 g in poly bottle

Toronto Research Chemicals - N519920

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

• Andreev, V.P. et al.: Pharmac. Chem. J., 40, 347 (2006)
• Rasch, M. et al.: J. Appl. Microbiol., 102, 826 (2007):