542-29-0

Basic information

• Product Name: tetrahydro-4H-1,3,5-oxadiazin-4-one
• Synonyms: tetrahydro-4H-1,3,5-oxadiazin-4-one;1,3,5-oxadiazinan-4-one
• CAS NO: 542-29-0
• Molecular Formula: C₃H₆N₂O₂
• Molecular Weight: 102.09194
• EINECS: 208-808-7
• Mol File: 542-29-0.mol
• Article Data: 1

Chemical Properties

• Boiling Point: 422.3°Cat760mmHg
• Flash Point: 209.2°C
• Appearance: /
• Density: 1.186g/cm³
• Vapor Pressure: 2.44E-07mmHg at 25°C
• Refractive Index: 1.43
• CAS DataBase Reference: tetrahydro-4H-1,3,5-oxadiazin-4-one(CAS DataBase Reference)
• NIST Chemistry Reference: tetrahydro-4H-1,3,5-oxadiazin-4-one(542-29-0)
• EPA Substance Registry System: tetrahydro-4H-1,3,5-oxadiazin-4-one(542-29-0)

Safety Data

• Hazardous Substances Data: 542-29-0(Hazardous Substances Data)

Usage

General Description

Tetrahydro-4H-1,3,5-oxadiazin-4-one, also known as 1,3,5-oxadiazinan-4-one, is a heterocyclic organic compound with the molecular formula C3H5N3O2. It is a cyclic amide with a 1,3,5-oxadiazine core and is commonly used as a building block in the synthesis of pharmaceuticals and agrochemicals. tetrahydro-4H-1,3,5-oxadiazin-4-one has potential bioactive properties and has been studied for its potential applications in drug development. Its unique structure and reactivity make it a valuable intermediate in organic synthesis and medicinal chemistry.

InChI:InChI=1/C3H6N2O2/c6-3-4-1-7-2-5-3/h1-2H2,(H2,4,5,6)

Upstream product

• 7388-44-5 3,5-bis(methoxymethyl)perhydro-1,3,5-oxadiazin-4-one 

Relevant articles and documents

Quantitative and qualitative 1H, 13C, and 15N NMR spectroscopic investigation of the urea-formaldehyde resin synthesis

Urea-formaldehyde resins are bulk products of the chemical industry. Their synthesis involves a complex reaction network. The present work contributes to its elucidation by presenting results from detailed NMR spectroscopic studies with different methods. Besides1H NMR and13C NMR, 15N NMR spectroscopy is also applied.15N-enriched urea was used for the investigations. A detailed NMR signal assignment and a model of the reaction network of the hydroxymethylation step of the synthesis are presented. Because of its higher spectral dispersion and the fact that all key reactions directly involve the nitrogen centers,15N NMR provides a much larger amount of detail than do1H and13C NMR spectroscopy. Symmetric and asymmetric dimethylol urea can be clearly distinguished and separated from monomethylol urea, trimethylol urea, and methylene-bridged urea. The existence of hemiformals of methylol urea is confirmed. 1,3,5-Oxadiazinan-4-on (uron) and its derivatives were not found in the reaction mixtures investigated here but were prepared via alternative routes. The molar ratios of formaldehyde to urea were 1, 2, and 4, the pH values 7.5 and 8.5, and the reaction temperature 60 °C. Copyright 2014 John Wiley & Sons, Ltd. 15N-enriched urea is used in combination with quantitative15N and13C NMR spectroscopy and a Virtual Reference. This allows for a detailed peak assignment and absolute quantification of the early steps of this industrial process, which involves a complex reaction network. A detailed peak assignment for all three nuclei, a full quantitative description of the reaction mixture's composition and a model describing changes in shift depending on formaldehyde substitution are given. Copyright