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1,3-Dimethylbarbituric acid

ALDRICH/39565 - ≥99.0% (T)

Synonym: 1,3-Dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione

CAS Number: 769-42-6
Empirical Formula (Hill Notation): C6H8N2O3
Molecular Weight: 156.14
EC Number: 212-211-7
MDL Number: MFCD00006675
Linear Formula: C6H8N2O3
Product Type: Chemical
Catalog Number PKG Qty. Price Quantity
45-39565-50G 50 g
 $91.60
1/EA		 Add To Favorites
45-39565-250G 250 g
 $226.00
1/EA		 Add To Favorites
This picture is provided solely for illustration purposes. Optical properties of the actual product may deviate. Relevant product information is printed on labeled products and other accompanying or available information material.

This image depicts SKU: 39565-50G
This picture is provided solely for illustration purposes. Optical properties of the actual product may deviate. Relevant product information is printed on labeled products and other accompanying or available information material.

This image depicts SKU: 39565-250G

 

assay ≥99.0% (T)
form solid
ign. residue ≤0.1%
InChI 1S/C6H8N2O3/c1-7-4(9)3-5(10)8(2)6(7)11/h3H2,1-2H3
InChI key VVSASNKOFCZVES-UHFFFAOYSA-N
mp 121-123 °C (lit.)
  123-126 °C
SMILES string CN1C(=O)CC(=O)N(C)C1=O
solubility hot water: soluble 0.5 g/10 mL, clear, colorless to faintly yellow
Application: 1,3-Dimethylbarbituric acid may be used in the following studies:
• Enantioselective synthesis of isochromene pyrimidinedione derivatives having five stereocenters, via one-pot Michael-Knoevenagel condensation-inverse-electron-demand hetero-Diels-Alder reaction.
• Synthesis of 5-aryl-6-(alkyl- or aryl-amino)-1,3-dimethylfuro [2,3-d]pyrimidine derivatives.
• Microwave promoted indirect functionalization of alcohols, via spirocyclisation employing a sequential one-pot Ir(III)/Pd(0) catalyzed process.
General description: 1,3-Dimethylbarbituric acid (1,3-Dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione) is an active methylene compound. It undergoes hollow Pd6 water-soluble cage, [{(tmen)Pd}6(timb)4](NO3)12 (tmen= N,N,N′,N′-tetramethylethylenediamine, timb=1,3,5-tris(1-imidazolyl)benzene)-catalyzed Knoevenagel condensation reaction with pyrene-1-carboxaldehyde. It undergoes self-sorted Pd7 molecular boat having an internal nanocavity (catalyst)-assisted Knoevenagel condensation reaction with various aromatic aldehydes. It has been synthesized by reacting 1,3-dimethylurea, malonic acid and acetic anhydride in acetic acid. It is widely used for the synthesis of various synthetic intermediates and heterocyclic compounds.
Packaging: 50, 250 g in poly bottle
Purity ≥99.0% (T)
mp 121-123 °C (lit.); 123-126 °C
UNSPSC 12352100

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