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Theobromine hydrochloride

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Identification
Molecular formula
C13H22ClN5O2S
CAS number
32722-64-4
IUPAC name
diethyl-[2-(1,3,7-trimethyl-2,6-dioxo-purin-8-yl)sulfanylethyl]ammonium;chloride
State
State

At room temperature, theobromine hydrochloride is typically in a solid state as a crystalline powder. Because of its solid state, it does not flow or compress easily without mechanical processing.

Melting point (Celsius)
290.00
Melting point (Kelvin)
563.15
Boiling point (Celsius)
315.00
Boiling point (Kelvin)
588.15
General information
Molecular weight
369.89g/mol
Molar mass
369.8900g/mol
Density
1.2800g/cm3
Appearence

Theobromine hydrochloride is a yellowish crystalline powder. It may appear as fine crystals and exhibits a characteristic bitter taste often associated with theobromine derivatives. This compound does not readily dissolve in water but can be slightly soluble in alcohol and similar solvents.

Comment on solubility

Solubility of Diethyl-[2-(1,3,7-trimethyl-2,6-dioxo-purin-8-yl)sulfanylethyl]ammonium Chloride

The solubility of the compound diethyl-[2-(1,3,7-trimethyl-2,6-dioxo-purin-8-yl)sulfanylethyl]ammonium chloride can be understood through various key factors:

  • Polarity: The presence of both an ammonium group and a chloride ion indicates that the compound has polar characteristics.
    Generally, polar compounds tend to be soluble in polar solvents, primarily water.
  • Hydrogen Bonding: The ability of diethyl-[2-(1,3,7-trimethyl-2,6-dioxo-purin-8-yl)sulfanylethyl]ammonium chloride to engage in hydrogen bonding enhances its interaction with solvent molecules, leading to improved solubility.
  • Molecular Size: The large and complex structure of the purine moiety may hinder solubility somewhat, as larger molecules often have decreased solubility due to steric factors.
  • Chloride Ion Contribution: The chloride ion is a well-known soluble entity, which helps facilitate the overall solubility of the compound in aqueous solutions.

In conclusion, while the overall solubility of diethyl-[2-(1,3,7-trimethyl-2,6-dioxo-purin-8-yl)sulfanylethyl]ammonium chloride is likely favorable due to its polar nature and the facilitating contributions of ionic species, specific experimental conditions must be evaluated to determine exact solubility limits in different solvents.

Interesting facts

Interesting Facts about Diethyl-[2-(1,3,7-trimethyl-2,6-dioxo-purin-8-yl)sulfanylethyl]ammonium Chloride

Diethyl-[2-(1,3,7-trimethyl-2,6-dioxo-purin-8-yl)sulfanylethyl]ammonium chloride is a fascinating compound that falls under the category of quaternary ammonium compounds. Here are some noteworthy points:

Chemical Structure and Functionality

  • Complex Structure: This compound has a unique and intricate molecular architecture which includes a purine skeleton, a crucial building block in nucleic acids.
  • Biological Significance: Given its purine component, the compound may interact with various biological systems, potentially influencing nucleic acid metabolism.
  • Sulfanyl Group: The presence of a sulfanyl group introduces interesting chemical reactivity, opening pathways for further derivatization in organic synthesis.

Applications in Research

  • Potential as a Drug Candidate: Due to its structural resemblance to purines, it could serve as an important lead compound in drug discovery, especially for targets related to nucleic acid functions.
  • Role in Polymer Chemistry: The quaternary ammonium nature may allow it to function as a surfactant or a phase transfer catalyst, which are useful in various chemical reactions.
  • Study of Biological Processes: Researchers may employ this compound to study enzyme kinetics or receptor ligand interactions, leveraging its structural components.

Unique Characteristics

  • Stability: The quaternary ammonium compound is known for its chemical stability, making it useful in various applications.
  • Solvent Interactions: Its unique structure could potentially alter solubility properties in organic solvents, which is valuable for separation techniques.

In summary, diethyl-[2-(1,3,7-trimethyl-2,6-dioxo-purin-8-yl)sulfanylethyl]ammonium chloride is more than just a compound; it is a wellspring of potential for scientific exploration, offering insights in pharmacology, biochemistry, and materials science. As research advances, the full scope of its capabilities will undoubtedly continue to unfold.

Synonyms
8-((2-(Diethylamino)ethyl)thio)caffeine hydrochloride
24851-38-5
CAFFEINE, 8-((2-(DIETHYLAMINO)ETHYL)THIO)-, HYDROCHLORIDE
RefChem:331560