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cetirizine

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Identification
Molecular formula
C21H25ClN2O3
CAS number
83881-52-1
IUPAC name
1-[(2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl]-1-methyl-piperidin-1-ium
State
State

At room temperature, cetirizine is generally found in a solid state. It can be found in powder form or in preparations such as tablets and capsules which are solid in nature. In solution, it appears as a clear liquid.

Melting point (Celsius)
115.00
Melting point (Kelvin)
388.15
Boiling point (Celsius)
361.00
Boiling point (Kelvin)
634.15
General information
Molecular weight
388.89g/mol
Molar mass
388.8890g/mol
Density
1.3000g/cm3
Appearence

Cetirizine is usually found as a white, crystalline compound. It is available in various forms, such as tablets or liquid solutions, typically appearing clear or colorless in these forms. As a solid, the compound has a defined crystalline structure.

Comment on solubility

Solubility Characteristics

The compound 1-[(2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl]-1-methyl-piperidin-1-ium (C21H25ClN2O3) exhibits intriguing solubility properties due to its unique structure. Understanding its solubility is essential for applications in pharmaceuticals, agrochemicals, and materials science.

Key Factors Affecting Solubility:

  • Polarity: The presence of the dioxolane and piperidinium moieties suggests a degree of polarity, which may enhance solubility in polar solvents.
  • Hydrophobic Character: The cyclohexyl and phenyl groups could contribute to hydrophobicity, potentially limiting solubility in aqueous environments.
  • Ionization: As a piperidinium salt, the compound may exhibit ionic characteristics in solution, possibly increasing solubility in polar solvents like water.

In summary, it is anticipated that the compound is soluble in polar solvents such as water and alcohols, while its solubility may be reduced in entirely nonpolar solvents, reflecting a balance between its hydrophilic and hydrophobic functional groups. However, precise solubility data should be acquired through experimental assessments for definitive applications.

Interesting facts

Interesting Facts about 1-[(2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl]-1-methyl-piperidin-1-ium

The compound 1-[(2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl]-1-methyl-piperidin-1-ium is a fascinating example of organic chemistry that showcases the interplay between structure and function. Here are some captivating insights:

  • Structural Complexity: This compound features a unique piperidine ring, which is a six-membered nitrogen-containing structure, combined with a dioxolane moiety. This intricate architecture can influence both its chemical properties and biological interactions.
  • Potential Applications: Compounds like this one have potential applications in medicinal chemistry. Given the structural motifs present, it may serve as a lead compound for developing new pharmaceutical agents targeting various biological pathways.
  • Interest in Ionic Forms: The presence of a quaternary ammonium group (as indicated by the “-ium” suffix) suggests that this compound might exhibit interesting ionic properties, potentially enhancing solubility or reactivity in certain conditions.
  • Versatile Functional Groups: The incorporation of cyclohexyl and phenyl groups creates opportunities for diverse substitution reactions, which are crucial in synthesizing derivatives with altered properties.
  • Focus on Dioxolane: The dioxolane ring is known for its stability and utility in synthesis. It could act as a protecting group or a reaction intermediate, making it valuable in organic synthesis.
  • Structure-Activity Relationship: Investigating this compound’s activity can provide insights into the effects of variations in the dioxolane ring or piperidine moiety on biological function, assisting in the design of compounds with improved efficacy.

In summary, 1-[(2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl]-1-methyl-piperidin-1-ium exemplifies the intricate relationship between molecular structure and potential applications in the pharmaceutical industry. As researchers continue to explore its properties, exciting developments in medicinal chemistry may await!

Synonyms
OXAPIUM
Cyclonium
Oxapium cation
Oxapium ion
UNII-IK8HSQ3YBL
17834-29-6
IK8HSQ3YBL
OXAPIUM [WHO-DD]
Piperidinium, 1-((2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl)-1-methyl-
DTXSID3048235
NCGC00181356-01
SCHEMBL24857
CHEMBL1725250
DTXCID8028210
AXWZZEWIGNYBGA-UHFFFAOYSA-N
1-[(2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl]-1-methylpiperidin-1-ium
Q27280771
2-cyclohexyl-r-2-phenyl-c-4-piperidinomethyl-1,3-dioxolan methiodide
2-cyclohexyl-r-2-phenyl-t-4-piperidinomethyl-1,3-dioxolan methiodide