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Denatonium benzoate (bitrex)

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Identification
Molecular formula
C28H34N2O3
CAS number
3734-33-6
IUPAC name
N-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]-3-methyl-butanamide;2,4,6-trinitrophenolate
State
State

At room temperature, denatonium benzoate is found in a solid state.

Melting point (Celsius)
1 632.00
Melting point (Kelvin)
1 905.00
Boiling point (Celsius)
480.00
Boiling point (Kelvin)
753.00
General information
Molecular weight
394.40g/mol
Molar mass
394.4040g/mol
Density
1.3800g/cm3
Appearence

Denatonium benzoate in its salt form typically appears as a colorless to white crystalline solid.

Comment on solubility

Solubility of N-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]-3-methyl-butanamide; 2,4,6-trinitrophenolate

The solubility of the compound N-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]-3-methyl-butanamide; 2,4,6-trinitrophenolate can be quite complex due to its unique molecular structure. Here are some key points to consider:

  • Polar and Nonpolar Regions: This compound features both polar (due to the ammonium and nitrophenolate components) and nonpolar regions (from the butanamide section), which can influence its solubility behavior.
  • Water Solubility: Given the presence of charged species and polar groups, it is likely to exhibit some degree of solubility in water, though specific conditions such as pH and temperature may significantly affect this.
  • Organic Solvents: The hydrophobic portions may enhance compatibility with organic solvents. Solvents such as ethanol, methanol, or acetone might dissolve this compound more efficiently than water.
  • pH Influence: The solubility may also vary with pH levels. For instance, at acidic conditions, the protonation state of the benzimidazolium may change, altering solubility characteristics.

In summary, while the compound exhibits a potential for solubility in both polar and nonpolar solvents, the actual solubility can be context-dependent. As with many synthetic organic compounds, empirical testing remains crucial to determine its solubility in specific environments.

Interesting facts

Interesting Facts about N-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]-3-methyl-butanamide; 2,4,6-trinitrophenolate

N-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]-3-methyl-butanamide; 2,4,6-trinitrophenolate, often referred to in a simpler context as a derivative of benzimidazole, is a fascinating compound due to its unique structural features and potential applications. Here are some intriguing aspects of this compound:

  • Structural Complexity: This compound showcases a complex arrangement of functional groups that includes a benzimidazole moiety and a trinitrophenolate ion. This structural diversity allows for a wide range of chemical behaviors and interactions.
  • Potential Biological Activity: Compounds containing the benzimidazole scaffold are known for their pharmacological properties. Many derivatives are explored as antimicrobial agents, anti-cancer drugs, and anti-inflammatory agents, making this a compound of significant interest in medicinal chemistry.
  • Role of Nitro Groups: The presence of multiple nitro groups in the trinitrophenolate suggests potential for explosive properties, but in organic chemistry, they also enhance reactivity and can contribute to the compound's biological activity through mechanisms like nitroreduction.
  • Solubility Considerations: The combination of hydrophobic and hydrophilic character in this molecule can lead to interesting solubility profiles, enabling applications in drug formulation and delivery systems.
  • Research Potential: Due to its unique blend of features, this compound remains a point of interest for ongoing research, with scientists looking into its mechanisms of action, synthesis routes, and therapeutic potential.

In summary, N-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]-3-methyl-butanamide; 2,4,6-trinitrophenolate is not only structurally intriguing but also potentially valuable in various fields, particularly in pharmacology. As research continues, this compound may unveil new pathways in drug development and materials science.

Synonyms
N-(2-(1-Benzimidazolyl)ethyl)-3-methyl-butyramide monopicrate
BUTYRAMIDE, N-(2-(1-BENZIMIDAZOLYL)ETHYL)-3-METHYL-, MONOPICRATE
22270-65-1
RefChem:331187