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Paraxanthine Benzenesulfonic Acid

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Identification
Molecular formula
C14H16N4O6S
CAS number
77-65-6
IUPAC name
4-(1-allyl-3,7-dimethyl-2,6-dioxo-purin-8-yl)benzenesulfonic acid
State
State

At room temperature, Paraxanthine Benzenesulfonic Acid is in a solid state, typically forming crystalline structures that are white to off-white in appearance.

Melting point (Celsius)
300.00
Melting point (Kelvin)
573.15
Boiling point (Celsius)
690.00
Boiling point (Kelvin)
963.15
General information
Molecular weight
396.44g/mol
Molar mass
396.4400g/mol
Density
1.6500g/cm3
Appearence

This compound appears as a white to off-white crystalline powder. The crystalline nature contributes to its solid form at room temperature.

Comment on solubility

Solubility of 4-(1-allyl-3,7-dimethyl-2,6-dioxo-purin-8-yl)benzenesulfonic acid

The solubility of 4-(1-allyl-3,7-dimethyl-2,6-dioxo-purin-8-yl)benzenesulfonic acid, with the chemical formula C14H16N4O6S, can be quite complex due to its intricate structure. Understanding the solubility of this compound involves several factors:

  • Polarity: The presence of multiple functional groups, such as the sulfonic acid and nitrogen-containing moieties, enhances the compound's polarity, which generally improves solubility in polar solvents like water.
  • Hydrogen Bonding: The acidic nature of the sulfonic group allows for hydrogen bonding, which can lead to increased solubility in aqueous environments.
  • Solvent Choice: This compound is likely more soluble in polar organic solvents (for example, dimethyl sulfoxide or ethanol) than in nonpolar solvents like hexane due to its polar characteristics.
  • pH Influence: The solubility may also be affected by the pH of the solution; at higher pH levels, the sulfonic acid may be deprotonated, affecting its solubility.

In summary, the solubility behavior of this compound is influenced by its structural features and the nature of the solvent used. It is essential to note that as with many compounds, solubility can vary widely based on environmental conditions, emphasizing the need for empirical measurements to determine solubility effectively.

Interesting facts

Interesting Facts about 4-(1-allyl-3,7-dimethyl-2,6-dioxo-purin-8-yl)benzenesulfonic acid

This intriguing compound, a derivative of purine, holds significant potential in various scientific domains. Here are some fascinating aspects of this remarkable molecule:

  • Structural Complexity: The compound features a unique blend of purine base, characterized by its 2,6-dioxo structure, coupled with a benzenesulfonic acid moiety. This complexity enhances its reactivity and potential applications in medicinal chemistry.
  • Biological Activities: Compounds based on purines are known for their biological importance, often acting as key players in cellular metabolism. This compound could exhibit properties akin to other purine derivatives, making it a candidate for research in pharmacology and biochemistry.
  • Synthetic Interest: The presence of an allyl group may allow for interesting synthetic modifications that could lead to novel derivatives with enhanced properties or functionalities, particularly in drug design.
  • Potential Applications: Given its structure, this compound could be explored for use in pharmaceuticals targeting specific biological pathways, or as a reagent in organic synthesis, possibly facilitating the development of new therapeutic agents.

As we delve deeper into the chemistry behind this compound, we uncover avenues for innovative research which include:

  1. Investigation of its reactivity with various biological molecules.
  2. Assessing its potential as a scaffold for drug development.
  3. Understanding its role in nucleic acid interactions.

In conclusion, 4-(1-allyl-3,7-dimethyl-2,6-dioxo-purin-8-yl)benzenesulfonic acid represents a fascinating target for ongoing scientific exploration, with the potential to unlock new pathways in both synthetic and medicinal chemistry. As stated by renowned chemist Linus Pauling, "The best way to have a good idea is to have a lot of ideas." This compound certainly exemplifies the creative potential in the world of chemistry.

Synonyms
149981-25-9
1-Allyl-3,7-dimethyl-8-sulfophenylxanthine
1-Allyl-3,7-dimethyl-8-p-sulfophenylxanthine
4-(3,7-dimethyl-2,6-dioxo-1-prop-2-enylpurin-8-yl)benzenesulfonic acid
CHEMBL88584
DTXSID80274303
NCGC00015008-01
Lopac-A-145
Lopac0_000087
BENZENESULFONIC ACID,4-[2,3,6,7-TETRAHYDRO-3,7-DIMETHYL-2,6-DIOXO-1-(2-PROPEN-1-YL)-1H-PURIN-8-YL]-
MLS000860020
SCHEMBL1319913
DTXCID70225783
HMS2235D11
HMS3260A16
HMS3371E10
Tox21_500087
BDBM50045344
MFCD00083167
AKOS015911418
CCG-204182
LP00087
SDCCGSBI-0050075.P002
4-(1-allyl-3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)benzenesulfonic acid
NCGC00015008-02
NCGC00015008-03
NCGC00015008-04
NCGC00015008-05
NCGC00015008-06
NCGC00093591-01
NCGC00093591-02
NCGC00093591-03
NCGC00260772-01
PD015456
SMR000326878
DB-228994
EU-0100087
SR-01000075197
SR-01000075197-1
4-(1-Allyl-3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulfonic acid
4-[2,3,6,7-Tetrahydro-3,7-dimethyl-2,6-dioxo-1-(2-propen-1-yl)-1H-purin-8-yl]-benzenesulfonic acid