54443-89-9

Basic information

• Product Name: 1,3-DI-N-BUTYL-2-THIOBARBITURIC ACID
• Synonyms: 4,6(1H,5H)-Pyrimidinedione, 1,3-dibutyldihydro-2-thioxo-;5h)-pyrimidinedione,1,3-dibutyldihydro-2-thioxo-6(1h;1,3-DIBUTYL-2-THIOBARBITURIC ACID;1,3-DI-N-BUTYL-2-THIOBARBITURIC ACID;1,3-Dibutyl-2-thioxohexahydropyrimidine-4,6-dione;1,3-Dibutyldihydro-2-thioxo-4,6(1H,5H)-pyrimidinedione;1,3-dibutyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• CAS NO: 54443-89-9
• Molecular Formula: C₁₂H₂₀N₂O₂S
• Molecular Weight: 256.36
• Mol File: 54443-89-9.mol
• Article Data: 2

Chemical Properties

• Melting Point: 61-63°C
• Boiling Point: 338.3 °C at 760 mmHg
• Flash Point: 158.4 °C
• Appearance: /
• Density: 1.16 g/cm³
• Vapor Pressure: 9.92E-05mmHg at 25°C
• Refractive Index: 1.553
• CAS DataBase Reference: 1,3-DI-N-BUTYL-2-THIOBARBITURIC ACID(CAS DataBase Reference)
• NIST Chemistry Reference: 1,3-DI-N-BUTYL-2-THIOBARBITURIC ACID(54443-89-9)
• EPA Substance Registry System: 1,3-DI-N-BUTYL-2-THIOBARBITURIC ACID(54443-89-9)

Safety Data

• Statements: 20/21/22
• Safety Statements: 22-36/37
• TSCA: Yes
• Hazardous Substances Data: 54443-89-9(Hazardous Substances Data)

Usage

General Description

1,3-DI-N-BUTYL-2-THIOBARBITURIC ACID is a chemical compound that belongs to the class of barbituric acids. It is also known by its CAS number 6255-18-9. This chemical is commonly used in the synthesis of various pharmaceuticals and as an intermediate in the production of other chemicals. It is a white or off-white crystalline solid that is insoluble in water but soluble in organic solvents. 1,3-DI-N-BUTYL-2-THIOBARBITURIC ACID has many potential applications in the field of medicine, including as an anticonvulsant and sedative, and it is also used in research and development of new drugs. However, it is important to handle this chemical with care as it may pose health and environmental risks if not properly managed.

InChI:InChI=1/C12H20N2O2S/c1-3-5-7-13-10(15)9-11(16)14(12(13)17)8-6-4-2/h3-9H2,1-2H3

Upstream product

• 592-82-5 butyl isothiocyanate 
• 109-46-6 1,3-dibutylthiourea 
• 105-53-3 diethyl malonate 

Relevant articles and documents

Malonic Acid Derivatives on Duty as Electron-Withdrawing Units in Push–Pull Molecules

Based on the 2-(N-piperidinyl)thiophene central donor, 32 model push–pull molecules with systematically varied malonic acid-derived peripheral acceptors have been prepared. Further property tuning has been achieved by modifying the π-linker and the structural arrangement (linear vs. quadrupolar D–π–A systems). Malonic acid derivatives such as cyanoacetic acid, malondinitrile, diethyl malonate, Meldrum′s acid, and N,N′-dibutyl(thio)barbituric acid as well as 1,3-diketo analogues dimedone and indan-1,3-dione were employed as acceptor moieties. Knoevenagel condensation with four thiophene aldehydes afforded the target chromophores in satisfactory yields. The electron-withdrawing abilities of malonic acid acceptors were examined both by experiment including X-ray analysis, differential scanning calorimetry, electrochemistry, and UV/Vis absorption spectroscopy, and by DFT calculations. Details of the structure–property relationships have been elucidated. According to the increasing electron-withdrawing ability, the widely used malonic acid acceptor units can be ordered: diethyl malonate ≤ cyanoacetic acid malondinitrile Meldrum's acid dimedone ≤ N,N′-dibutylbarbituric acid indan-1,3-dione ≤ N,N′-dibutylthiobarbituric acid.