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Tegafur

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Identification
Molecular formula
C8H9FN2O3
CAS number
17902-23-7
IUPAC name
5-but-1-enyl-5-ethyl-hexahydropyrimidine-2,4,6-trione
State
State

At room temperature, Tegafur is in a solid state.

Melting point (Celsius)
165.00
Melting point (Kelvin)
438.15
Boiling point (Celsius)
335.80
Boiling point (Kelvin)
608.95
General information
Molecular weight
195.17g/mol
Molar mass
195.1800g/mol
Density
1.4410g/cm3
Appearence
Tegafur appears as a white crystalline powder.
Comment on solubility

Solubility of 5-but-1-enyl-5-ethyl-hexahydropyrimidine-2,4,6-trione

The solubility of 5-but-1-enyl-5-ethyl-hexahydropyrimidine-2,4,6-trione is influenced by various factors, primarily its structural characteristics and the polarity of its functional groups. Given its complex molecular structure, this compound may exhibit distinct solubility behavior in different solvents.

Consider the following aspects:

  • Polarity: The presence of carbonyl groups in the trione structure often increases polarity, suggesting potential solubility in polar solvents such as water or methanol. However, the hydrocarbon chains may also induce some hydrophobic properties.
  • Solvent Selection: Solubility is not universally applicable. One may find that 5-but-1-enyl-5-ethyl-hexahydropyrimidine-2,4,6-trione is:
    • Soluble in dimethyl sulfoxide (DMSO) and ethanol due to their ability to solvate both polar and nonpolar regions.
    • Partially soluble in water, requiring careful consideration of temperature and concentration.

As a general rule, it’s essential to conduct empirical testing to definitively ascertain solubility in various solvents since the theoretical predictions might not capture all molecular interactions involved.

In summary, while the exact solubility of 5-but-1-enyl-5-ethyl-hexahydropyrimidine-2,4,6-trione requires specific investigations, its molecular structure suggests that moderate solubility in polar solvents is a reasonable assumption.

Interesting facts

Interesting Facts about 5-but-1-enyl-5-ethyl-hexahydropyrimidine-2,4,6-trione

5-but-1-enyl-5-ethyl-hexahydropyrimidine-2,4,6-trione is a fascinating compound with a rich structural complexity that piques the interest of chemists and organic synthesis enthusiasts alike. Here are some key points to consider:

  • Structural Intricacy: This compound features a hexahydropyrimidine ring, which is a derivative of pyrimidine—a crucial component in various biological molecules such as DNA and RNA.
  • Versatile Reactivity: The presence of multiple functional groups is notable. The enyl and ethyl substituents enhance its reactivity, making it a potential candidate for various synthetic applications, including those in medicinal chemistry.
  • Potential Applications: Compounds like this one could find roles in the development of pharmacologically active agents or specialized agrochemicals, due to their unique structural features.
  • Exploration in Drug Design: The hexahydropyrimidine moiety opens avenues for investigating its biological activities and potentially uncovering new therapeutic targets.
  • Fascinating Interactions: The interactions between the substituents and the ring system could lead to interesting stereoelectronic properties, potentially affecting how the compound interacts with biological systems.

In chemistry, compounds like 5-but-1-enyl-5-ethyl-hexahydropyrimidine-2,4,6-trione remind us that "the whole is greater than the sum of its parts." Exploring the nuances of such complex molecules can unveil essential insights into organic reaction mechanisms and inspire innovative approaches in drug development.

Synonyms
DS-003568
2,4,6(1H,3H,5H)-PYRIMIDINETRIONE,5-(1-BUTEN-1-YL)-5-ETHYL-