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Ibandronate

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Identification
Molecular formula
C9H23NO7P2
CAS number
114084-78-5
IUPAC name
[4-[2-acetamido-3-[[3-carbamoyl-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]-3-oxo-propyl]-2-phosphono-phenyl]phosphonic acid
State
State

At room temperature, ibandronate is typically found in a solid state as a free acid or salt form.

Melting point (Celsius)
265.00
Melting point (Kelvin)
538.00
Boiling point (Celsius)
0.00
Boiling point (Kelvin)
0.00
General information
Molecular weight
319.24g/mol
Molar mass
319.2370g/mol
Density
1.6110g/cm3
Appearence

Ibandronate is generally seen as a white to off-white crystalline powder. Due to its formulation or usage settings, it may be available as a solution or in tablet form.

Comment on solubility

Solubility of 4-[2-acetamido-3-[[3-carbamoyl-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]-3-oxo-propyl]-2-phosphono-phenyl]phosphonic acid (C9H23NO7P2)

The solubility of a compound is a crucial factor influencing its behavior in various environments, particularly in biological and industrial applications. For the compound 4-[2-acetamido-3-[[3-carbamoyl-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]-3-oxo-propyl]-2-phosphono-phenyl]phosphonic acid, its solubility profile is influenced by both its structural complexity and the functional groups present.

Some key points regarding its solubility include:

  • Phosphonic Acid Group: The presence of phosphonic acid groups generally increases solubility in polar solvents due to strong ionic interactions and hydrogen bonding.
  • Amide Functionalities: The acetamido and carbamoyl moieties are also known to enhance the solubility in aqueous environments due to their ability to stabilize solvation shells.
  • Aliphatic and Aromatic Constituents: The cyclohexylmethoxy group may contribute unique interactions, potentially rendering the compound less soluble in non-polar solvents while enhancing solubility in mixed solvents.
  • Overall Polarity: The balance between hydrophilic and hydrophobic segments in the molecule affects its solubility across different mediums.

In summary, while 4-[2-acetamido-3-[[3-carbamoyl-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]-3-oxo-propyl]-2-phosphono-phenyl]phosphonic acid displays characteristics that suggest decent solubility in polar solvents, the intricate nature of its structure might imply variable solubility based on the environmental conditions. Understanding these aspects of solubility is crucial for effective application in chemical formulations and biological systems.

Interesting facts

Interesting Facts about 4-[2-acetamido-3-[[3-carbamoyl-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]-3-oxo-propyl]-2-phosphono-phenyl]phosphonic acid

This compound, known for its complex structure, belongs to a class of phosphonic acids, which are often characterized by their unique phosphorus-containing moieties. Here are some fascinating aspects to consider:

  • Therapeutic Potential: Phosphonic acids have attracted attention in medicinal chemistry due to their ability to mimic natural substrates. This compound, in particular, may showcase potential in drug design, possibly exhibiting bioactivity against specific biological targets.
  • Structural Complexity: The intricate arrangement of its chemical structure involves multiple functional groups, including amino and carbonyl groups. This complexity can lead to diverse interactions with biological matrices, enhancing its effectiveness as a pharmaceutical agent.
  • Research Significance: Compounds like this are crucial in the study of metabolic processes and enzyme regulation. The phosphonates can act as enzyme inhibitors, which can unearth new avenues for cancer research and treatment.
  • Versatile Applications: Beyond pharmaceuticals, compounds similar to this one can find applications in agriculture as plant growth regulators, and in analytical chemistry as reagents for complexation with metal ions.
  • Modification Possibilities: The structural features allow chemists to explore modifications that can enhance solubility, stability, or bioavailability, tailoring the compound’s properties to specific needs.

In summary, 4-[2-acetamido-3-[[3-carbamoyl-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]-3-oxo-propyl]-2-phosphono-phenyl]phosphonic acid represents a fascinating confluence of structure and function, making it a compelling subject for ongoing research and application in various scientific fields.

Synonyms
SCHEMBL4997480