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Identification
Molecular formula
C7H16Cl2NO2
CAS number
96-64-0
IUPAC name
[2-(2-azaniumyl-2-carboxy-ethyl)phenyl]methyl-bis(2-chloroethyl)ammonium;dichloride
State
State

At room temperature, this compound is typically found in a liquid state.

Melting point (Celsius)
-42.00
Melting point (Kelvin)
231.15
Boiling point (Celsius)
198.00
Boiling point (Kelvin)
471.15
General information
Molecular weight
182.18g/mol
Molar mass
182.1800g/mol
Density
1.0220g/cm3
Appearence

This compound appears as a colorless or yellowish transparent liquid. It has a characteristic fruity and camphor-like odor that might be deceptive due to its toxic nature.

Comment on solubility

Solubility of [2-(2-azaniumyl-2-carboxy-ethyl)phenyl]methyl-bis(2-chloroethyl)ammonium; dichloride

The solubility of the compound [2-(2-azaniumyl-2-carboxy-ethyl)phenyl]methyl-bis(2-chloroethyl)ammonium; dichloride can be influenced by several factors due to its complex chemical structure. Here are some key points to consider:

  • Polarity: Given the presence of both an ammonium group and carboxylic acid moiety, the compound is likely to be polar, which typically enhances its solubility in polar solvents such as water.
  • Hydrogen Bonding: The functional groups can engage in hydrogen bonding. This may increase solubility in aqueous solutions due to favorable interactions with solvent molecules.
  • Chlorine Atoms: The inclusion of chlorine atoms may affect solubility as well, as they can introduce steric hindrance and alter the hydrophilicity of the molecule.
  • pH Dependency: The solubility may be pH-dependent, especially due to the azanium group capable of donating protons in an acidic environment, which could lead to increased solubility under certain conditions.

In summary, while predicting the exact solubility without empirical data is challenging, the molecular structure suggests a tendency towards good solubility in polar solvents, especially due to potential interactions through hydrogen bonding and ionic nature.

Interesting facts

Interesting Facts about [2-(2-azaniumyl-2-carboxy-ethyl)phenyl]methyl-bis(2-chloroethyl)ammonium; dichloride

This intriguing compound, with a complex structure, belongs to the class of ammonium salts and has garnered attention for its various applications in both industrial and medicinal chemistry. Here are some captivating insights about this compound:

  • Pharmaceutical Potential: The ammonium structure suggests possibilities in the development of drugs, particularly in targeting specific receptors in biological systems. Compounds featuring ammonium ions are often explored for their behavioral effects on enzymes and neurotransmitter systems.
  • Designated Uses: This compound has potential roles in:
    • Antiseptic agents
    • Anticancer research
    • As a building block for creating higher-order structures in organic synthesis
  • Study of Ion Exchange: The presence of chlorides hints at its behavior in ion-exchange processes, making it a candidate for studies in materials science related to purification techniques and water treatment technologies.
  • Environmental Considerations: Researchers are particularly interested in the environmental impact of compounds with alkyl chains, as they can interact with biological membranes. This opens up avenues for studying their bioaccumulation and potential ecological toxicity.
  • Structural Chemistry: The complex arrangement within the molecule offers rich opportunities for the study of structure-activity relationships (SAR), crucial for chemists focusing on optimizing properties such as solubility and reactivity.

As we continue to explore compounds like [2-(2-azaniumyl-2-carboxy-ethyl)phenyl]methyl-bis(2-chloroethyl)ammonium; dichloride, we're reminded of the intricate balance between chemistry and application. Each new study contributes to our understanding of how specific structures can lead to remarkable properties and innovative solutions in science.

Synonyms
Ocaphane Hydrochloride
2185-98-0
[2-(2-azaniumyl-2-carboxyethyl)phenyl]methyl-bis(2-chloroethyl)azanium;dichloride
3-(o-((Bis(2-chloroethyl)amino)methyl)phenyl)alanine dihydrochloride
AT 581
o-Bis(2-chloroethyl)aminomethylphenylalanine hydrochloride
Phenylalanine, 2-((bis(2-chloroethyl)amino)methyl)-, dihydrochloride
Alanine, 3-(alpha-(bis(2-chloroethyl)amino)-o-tolyl)-, dihydrochloride
ALANINE, 3-(o-((BIS(2-CHLOROETHYL)AMINO)METHYL)PHENYL)-, DIHYDROCHLORIDE