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Unknown Compound

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Identification
Molecular formula
C22H22N2O3S
CAS number
: This compound does not seem to have a specific CAS number assigned in available databases, indicating it might be a less common or newly synthesized compound.
IUPAC name
4-hydroxy-4-oxo-but-2-enoate;5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile
State
State

Under normal conditions, this compound is in a solid state at room temperature, suggesting stability and low volatility, common for such larger organic molecules.

Melting point (Celsius)
180.00
Melting point (Kelvin)
453.00
Boiling point (Celsius)
250.00
Boiling point (Kelvin)
523.00
General information
Molecular weight
438.57g/mol
Molar mass
438.5700g/mol
Density
1.3000g/cm3
Appearence

This compound typically appears as a crystalline solid, often white or off-white in color, depending on purity and the presence of any impurities.

Comment on solubility

Solubility of 4-hydroxy-4-oxo-but-2-enoate; 5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile

The solubility of this compound can vary based on several factors. Here are key aspects to consider:

  • Polarity: Given the presence of functional groups such as hydroxyl and piperazine moieties, the compound may exhibit moderate to high polarity, which typically enhances solubility in polar solvents like water.
  • Hydrogen Bonding: The hydroxyl group can form hydrogen bonds, potentially increasing solubility in aqueous environments.
  • Ionization: The presence of a piperazine ion implies the possibility of ionization in polar solvents, further impacting its solubility characteristics.
  • Organic Solvents: It may also exhibit reasonable solubility in organic solvents depending on the overall structure's hydrophobicity and interactions with the solvent molecules.

However, the actual solubility can be influenced by various stresses, such as temperature and pressure. To summarize, it can be stated that:
"Solubility is determined by a complex interplay between molecular structure, environmental conditions, and solvent characteristics."

Further empirical studies are necessary to definitively quantify its solubility in different mediums.

Interesting facts

Interesting Facts about 4-hydroxy-4-oxo-but-2-enoate

The compound 4-hydroxy-4-oxo-but-2-enoate is noteworthy in various fields of research due to its intriguing properties and potential applications. Here are some interesting aspects of this compound:

  • Versatile Intermediate: This compound acts as an important intermediate in organic synthesis, particularly in the creation of complex molecules in pharmaceuticals.
  • Inhibition Potential: It has been studied for its ability to inhibit certain enzymes, making it a candidate for drug development against various diseases.
  • Biochemical Relevance: Its structure suggests it may play a role in metabolic pathways, particularly in the synthesis of amino acids and other biomolecules.

These characteristics make 4-hydroxy-4-oxo-but-2-enoate a valuable compound for scientists interested in medicinal chemistry and biochemistry.


Interesting Facts about 5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile

The compound 5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile is a fascinating molecular entity that has gained attention in the realm of pharmacology:

  • Structural Complexity: This molecule boasts a complex structure that incorporates both a benzothiepine core and piperazine moiety, contributing to its unique chemical behavior.
  • Potential Therapeutic Applications: Its potential as a pharmaceutical agent is linked to its interaction with various receptors in the brain, positioning it as a candidate for the treatment of neurological disorders.
  • Research Focus: Ongoing studies are investigating its pharmacokinetics and pharmacodynamics, helping to reveal how this compound can be utilized effectively in therapeutic settings.

Overall, the exploration of this compound represents a significant step forward in drug discovery and development, showcasing how intricate chemical structures can lead to innovative medical solutions.