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39565

Sigma-Aldrich

1,3-Dimethylbarbituric acid

≥99.0% (T)

Sinónimos:

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

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About This Item

Fórmula empírica (notación de Hill):
C6H8N2O3
Número de CAS:
769-42-6
Peso molecular:
156.14
Beilstein:
139810
Número CE:
212-211-7
Número MDL:
MFCD00006675
Código UNSPSC:
12352100
ID de la sustancia en PubChem:
57649861
NACRES:
NA.22
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Ensayo

≥99.0% (T)

Formulario

solid

residuo de ign.

≤0.1%

mp

121-123 °C (lit.)
123-126 °C

solubilidad

hot water: soluble 0.5 g/10 mL, clear, colorless to faintly yellow

cadena SMILES

CN1C(=O)CC(=O)N(C)C1=O

InChI

1S/C6H8N2O3/c1-7-4(9)3-5(10)8(2)6(7)11/h3H2,1-2H3

Clave InChI

VVSASNKOFCZVES-UHFFFAOYSA-N

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Descripción general

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.[1] It undergoes self-sorted Pd7 molecular boat having an internal nanocavity (catalyst)-assisted Knoevenagel condensation reaction with various aromatic aldehydes.[1] 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.[2]

Aplicación

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.[3]
  • Synthesis of 5-aryl-6-(alkyl- or aryl-amino)-1,3-dimethylfuro [2,3-d]pyrimidine derivatives.[4]
  • Microwave promoted indirect functionalization of alcohols, via spirocyclisation employing a sequential one-pot Ir(III)/Pd(0) catalyzed process.[5]

Pictogramas

CorrosionExclamation mark
GHS05,GHS07

Palabra de señalización

Danger

Frases de peligro

H302,H318

Clasificaciones de peligro

Acute Tox. 4 Oral - Eye Dam. 1

Código de clase de almacenamiento

11 - Combustible Solids

Clase de riesgo para el agua (WGK)

WGK 1

Punto de inflamabilidad (°F)

Not applicable

Punto de inflamabilidad (°C)

Not applicable

Equipo de protección personal

dust mask type N95 (US), Eyeshields, Gloves

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Certificados de análisis (COA)

Lot/Batch Number
WXBF5304V
WXBF4949V
WXBF3419V
WXBF4111V
WXBF3992V

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1, 3-Dimethylbarbituric Acid
Argintaru OA.
e-EROS Encyclopedia of Reagents for Organic Synthesis. (2011)
Christian Löfberg et al.
Chemical communications (Cambridge, England), (48)(48), 5000-5002 (2006-12-06)
Microwave assisted indirect functionalization of alcohols with 1,3-dimethylbarbituric acid followed by spirocyclisation employing a sequential one-pot Ir(III)/Pd(0) catalysed process, involving the formation of three new C-C bonds, one spirocyclic ring and one di- or tri-substituted exocyclic alkene, is described.
Shahram Lotfi et al.
Materials science & engineering. C, Materials for biological applications, 76, 153-160 (2017-05-10)
Electrochemical oxidation of trimipramine in the absence and presence of 1,3 dimethyl barbituric acid as a nucleophile in aqueous solution has been studied using cyclic voltammetry and controlled-potential coulometry electrolysis. Voltammetric studies of electro-oxidation of trimipramine were realized in a
María Victoria Roux et al.
The journal of physical chemistry. A, 115(14), 3167-3173 (2011-03-25)
This paper reports an experimental and computational thermochemical study on 1,3-dimethylbarbituric acid. The value of the standard (p° = 0.1 MPa) molar enthalpy of formation in the gas phase at T = 298.15 K has been determined. The energy of
Burkhard Knopf et al.
Environmental science and pollution research international, 28(13), 16244-16252 (2020-12-18)
Cyanide compounds are naturally emitted into the environment in low levels by degradation processes or emitted from anthropogenic sources. In surface water, complex cyanide compounds as well as "free cyanide" are present. The latter term covers hydrogen cyanide and cyanide
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Artículos

Knoevenagel Condensation Reaction

Knoevenagel Condensation is an organic reaction named after Emil Knoevenagel. It is a classic C-C bond formation reaction and a modification of the Aldol Condensation.

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    1. Products may be shipped at a different temperature than the recommended long-term storage temperature. If the product quality is sensitive to short-term exposure to conditions other than the recommended long-term storage, it will be shipped on wet or dry-ice. If the product quality is NOT affected by short-term exposure to conditions other than the recommended long-term storage, it will be shipped at ambient temperature. As shipping routes are configured for minimum transit times, shipping at ambient temperature helps control shipping costs for our customers. For more information, please refer to the Storage and Transport Conditions document: https://www.sigmaaldrich.com/deepweb/assets/sigmaaldrich/marketing/global/documents/316/622/storage-transport-conditions-mk.pdf

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    1. If this product has an expiration or retest date, it will be shown on the Certificate of Analysis (COA, CofA). If there is no retest or expiration date listed on the product's COA, we do not have suitable stability data to determine a shelf life. For these products, the only date on the COA will be the release date; a retest, expiration, or use-by-date will not be displayed.
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      For products without retest or expiration dates, our standard warranty of 1 year from the date of shipment is applicable.
      For more information, please refer to the Product Dating Information document: https://www.sigmaaldrich.com/deepweb/assets/sigmaaldrich/marketing/global/documents/449/386/product-dating-information-mk.pdf

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