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4-Nitropyridine N-oxide-d4

CAT: 0804-HY-W087967S-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W087967S-01Size:25 mg
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Description
4-Nitropyridine N-oxide-d4 is the deuterium labeled 4-Nitropyridine N-oxide[1].
CAS Number
119673-94-8
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
O=[N+](C1=C([2H])C([2H])=[N+]([O-])C([2H])=C1[2H])[O-]
Molecular Formula
C5D4N2O3
Molecular Weight
144.12
Precautions
P261-P280-P302+P352
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

4-Nitropyridine-d4 N-Oxide
CAS Number119673-94-8
PubChem CID23658711
IUPAC Name2,3,5,6-tetradeuterio-4-nitro-1-oxidopyridin-1-ium
Molecular FormulaC5H4N2O3
Molecular Weight144.12
XLogP-0.6
Topological Polar Surface Area71.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity125
SMILES
[2H]C1=C([N+](=C(C(=C1[N+](=O)[O-])[2H])[2H])[O-])[2H]
InChI
InChI=1S/C5H4N2O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H/i1D,2D,3D,4D
InChIKey
RXKNNAKAVAHBNK-RHQRLBAQSA-N
Chemical Structure
2D Structure
2D structure of 4-Nitropyridine-d4 N-Oxide
CAS: 119673-94-8
CID: 23658711
Formula: C5H4N2O3
MW: 144.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight144.12
XLogP3-0.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass144.04729898
Monoisotopic Mass144.04729898
Topological Polar Surface Area71.3 Ų
Heavy Atom Count10
Formal Charge0
Complexity125
Isotope Atom Count4
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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