19639-76-0

Basic information

• Product Name: PYRIDINE-D5 N-OXIDE
• Synonyms: PYRIDINE-N-OXIDE-D5;PYRIDINE-D5 N-OXIDE;PYRIDINE-D5 N-OXIDE, 98 ATOM % D;2,3,4,5,6-pentadeuterio-1-oxidopyridin-1-ium
• CAS NO: 19639-76-0
• Molecular Formula: C₅H₅NO
• Molecular Weight: 100.13
• Product Categories: Bases & Related Reagents;Isotope Labeled Compounds;Nucleotides;Alphabetical Listings;P;Stable Isotopes;Isotope Labelled Compounds
• Mol File: 19639-76-0.mol

Chemical Properties

• Melting Point: 61-65 °C(lit.)
• Boiling Point: 270 °C(lit.)
• Flash Point: 143 °C
• Appearance: /
• Density: 1.08g/cm³
• Vapor Pressure: 0.0116mmHg at 25°C
• Refractive Index: 1.516
• Solubility: Chloroform, Dichloromethane, Methanol
• CAS DataBase Reference: PYRIDINE-D5 N-OXIDE(CAS DataBase Reference)
• NIST Chemistry Reference: PYRIDINE-D5 N-OXIDE(19639-76-0)
• EPA Substance Registry System: PYRIDINE-D5 N-OXIDE(19639-76-0)

Safety Data

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36
• WGK Germany: 3
• RTECS: UT6410000
• Hazardous Substances Data: 19639-76-0(Hazardous Substances Data)

Usage

Uses

Used in Organic Synthesis:
PYRIDINE-D5 N-OXIDE is used as a synthetic building block for the creation of various organic compounds. Its deuterated nature provides unique properties that can be advantageous in specific chemical reactions, such as improved stability and reduced reactivity, which can be beneficial for certain applications.
Used in Chemical Research:
PYRIDINE-D5 N-OXIDE is used as a research tool in the field of chemistry, particularly in studying reaction mechanisms and understanding the behavior of molecules. The deuterium atoms in the compound can help in elucidating the role of hydrogen bonding and other interactions in chemical processes.
Used in Pharmaceutical Industry:
PYRIDINE-D5 N-OXIDE can be used as an intermediate in the synthesis of pharmaceutical compounds. Its unique properties may contribute to the development of new drugs with improved efficacy and reduced side effects.
Used in Analytical Chemistry:
PYRIDINE-D5 N-OXIDE can be employed as an internal standard or a reference compound in analytical chemistry, particularly in techniques such as nuclear magnetic resonance (NMR) spectroscopy. The presence of deuterium atoms can help in the accurate determination of chemical structures and concentrations of other compounds in a mixture.

InChI:InChI=1/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H/i1D,2D,3D,4D,5D

Upstream product

• 694-59-7 pyridine N-oxide 
• 7291-22-7 perdeuteriopyridine 

Downstream Products

• 1001003-94-6 2-chloropyridine-3,4,5,6-d4 
• 1041859-68-0 C₁₀H₇⁽²⁾H₄NO₃ 
• 90922-50-2 (E)-ethyl 3-(N-oxypyridin-2-yl)acrylate 
• 22527-04-4 <2-D>pyridine N-oxide 
• 1417437-60-5 C₁₁H₁₁⁽²⁾H₄NO 
• 694-59-7 pyridine N-oxide 

Relevant articles and documents

Solid-state NMR spectroscopy study of molecular dynamics of pyridine 1-oxide encapsulated in p-tert-butylcalix[4]arene

The mixture of guests 25% pyridine 1-oxide (PNO) and 75% nitrobenzene (NB) encapsulated in a host cavity of p-tert-butylcalix[4]arene (p-tBC) is a suitable system for the study of intermolecular weak interactions, and the preferred orientation of the guest molecules within the host was derived. Variable temperature deuterium nuclear magnetic resonance line shape and spin?lattice relaxation studies were performed on three samples of 25% PNO as a guest (selectively and entirely deuterated) with 75% NB encapsulated in p-tBC as a host system. It is found that the PNO molecular motion supports the two-site jump model and is highly mobile throughout the temperature range from ?130 to 20 °C. PNO reorients about its C2 molecular symmetry axis followed by reorientation around the compound’s C4 axis of symmetry of a host. Calculation showed that besides precise molecular jumping, the guest also experiences the vibrational motion with a variation angle dispute about 15°. The correlation times for the molecular guest motion and two-dimensional exchange spectroscopy confirmed a fast exchange limit inside the cavity. These molecular dynamics follow an Arrhenius behavior motion from which the small activation energy is delivered that strongly suggests a relatively weak intermolecular interaction between the host and guest species. PNO has definite dipole orientational motion in the cavity where its aromatic covalent bond structure minimizes contact with the host p-tert-butyl groups. Experimentally found, PNO-d5 deuterons in the single crystal collapse at 55 and 125° at ambient temperature. The first splitting of 124 kHz belongs to D3(D5), the second splitting of 100 kHz belongs to D2(D6), and the last splitting of 52 kHz belongs to D4 of the ring of PNO inside the p-tBC.

DEUTERATED COMPOUNDS FOR TREATING PAIN

The invention provides novel chemical compounds useful for treating pain or a related disease or disorder thereof, and pharmaceutical composition and methods of preparation and use thereof.

The microwave-assisted ortho-alkylation of azine N-oxides with N-tosylhydrazones catalyzed by copper(i) iodide

A copper catalyzed regioselective cross-coupling of N-tosylhydrazones with azine N-oxides to yield ortho-alkylated products in moderate to good yields is reported. The reaction is facilitated by microwave, takes place without any ligand, and uses inexpensive copper(i) iodide as the catalyst.

Synthesis and spectroscopic properties of isomeric trideuterio- and tetradeuterio pyridines

(Chemical Equation Presented) The syntheses of the six possible isomeric trideuteriopyridines and the three possible isomeric tetradeuteriopyridines are described. These deuteriopyridines were characterized by their mass and NMR spectra.