3-Bromo-4-nitropyridine 1-Oxide - CAS 1678-49-5

Catalog:	BB012425
Product Name:	3-Bromo-4-nitropyridine 1-Oxide
CAS:	1678-49-5
Synonyms:	3-bromo-4-nitro-1-oxidopyridin-1-ium; 3-bromo-4-nitro-1-oxidopyridin-1-ium

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Computed Properties

IUPAC Name:	3-bromo-4-nitro-1-oxidopyridin-1-ium
Description:	3-Bromo-4-nitropyridine 1-Oxide (CAS# 1678-49-5) is a useful research chemical.
Molecular Weight:	218.99
Molecular Formula:	C5H3BrN2O3
Canonical SMILES:	C1=C[N+](=CC(=C1[N+](=O)[O-])Br)[O-]
InChI:	InChI=1S/C5H3BrN2O3/c6-4-3-7(9)2-1-5(4)8(10)11/h1-3H
InChI Key:	YZQMKADIENBVLH-UHFFFAOYSA-N
Boiling Point:	393 °C at 760 mmHg
Density:	1.98 g/cm³
MDL:	MFCD00085925
LogP:	2.30900

Publication Number	Title	Priority Date
WO-2021195406-A1	New therapeutic uses of compounds	20200326
KR-102215255-B1	Novel compounds useful as fluorescent probes selectively binding to tau aggregates and preparation method thereof	20190612
KR-20200142215-A	Novel compounds useful as fluorescent probes selectively binding to tau aggregates and preparation method thereof	20190612
US-10160695-B2	Synthesis of meta-substituted [18F]-3-fluoro-4-aminopyridines by direct radiofluorination of pyridine N-oxides	20160426
US-2017355648-A1	Synthesis of meta-substituted [18f]-3-fluoro-4-aminopyridines by direct radiofluorination of pyridine n-oxides	20160426

PMID	Publication Date	Title	Journal
15615524	20041230	Design, synthesis, and pharmacological evaluation of pyridinic analogues of nimesulide as cyclooxygenase-2 selective inhibitors	Journal of medicinal chemistry

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	160
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	217.93270
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	217.93270
Rotatable Bond Count:	0
Topological Polar Surface Area:	71.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.4