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Theophylline

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Identification
Molecular formula
C7H8N4O2
CAS number
58-55-9
IUPAC name
7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-purine-2,6-dione;nicotinic acid
State
State

Theophylline exists in a solid state at room temperature. Its crystalline form is stable, and it remains a solid under normal atmospheric conditions.

Melting point (Celsius)
272.00
Melting point (Kelvin)
545.15
Boiling point (Celsius)
473.00
Boiling point (Kelvin)
746.15
General information
Molecular weight
180.16g/mol
Molar mass
180.1640g/mol
Density
1.6300g/cm3
Appearence

Theophylline is a white crystalline powder. It is odorless with a bitter taste and is often encountered in pharmaceutical preparations. Its crystalline form makes it appear clear and structured under magnification.

Comment on solubility

Solubility of 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-purine-2,6-dione;nicotinic acid

The solubility of 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-purine-2,6-dione;nicotinic acid is quite intriguing, given its complex structure. Understanding a compound's solubility can often provide insights into its potential applications and behaviors in various environments.

Here are some key points regarding the solubility of this compound:

  • Polarity: The presence of multiple hydroxyl groups in its structure typically enhances its polarity, which may lead to increased solubility in polar solvents such as water.
  • Hydrogen Bonding: The ability to form hydrogen bonds due to hydroxyl functionalities significantly contributes to its solubility profile. This interaction enables stronger interactions with solvent molecules.
  • pH Dependency: The solubility could be influenced by pH levels, particularly for the nicotinic acid component, which can ionize under acidic or basic conditions.
  • Temperature Effects: Solubility may also increase with temperature—often a critical factor in pharmaceutical formulations and chemical reactions.

In summary, the solubility behavior of this compound is shaped by its structural features and external conditions, leading to varied solubility patterns that can be explored further for specific applications. As always, performing solubility tests under controlled conditions is advisable to accurately assess its behavior in various solvents.

Interesting facts

Interesting Facts about 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-purine-2,6-dione;nicotinic acid

This intriguing compound is a blend of a purine derivative and nicotinic acid, showcasing the fascinating interactions between different classes of organic molecules. Here are some key insights about this compound:

  • Biological Significance: The purine structure plays a crucial role in cellular metabolism, particularly in processes involving ATP (adenosine triphosphate), which is essential for energy transfer in cells.
  • Pharmacological Potential: Compounds like this have been investigated for their potential therapeutic effects, including neuroprotective properties and involvement in signaling pathways related to neurotransmitters.
  • Versatile Functionality: The presence of hydroxyl and amino groups suggests potential for hydrogen bonding and solubility in biological media, enhancing its ability to interact with biomolecules.
  • Nicotinic Acid Role: Nicotinic acid, or Vitamin B3, is crucial for maintaining healthy metabolism and supporting enzymatic functions. Its integration into this compound may indicate additional health benefits.
  • Structure-Activity Relationship: The complex structure invites extensive study, providing insights into how specific modifications can influence activity and efficacy in biological systems.

The exploration of such hybrid compounds underscores the interconnection of different molecular frameworks, opening avenues for discovery in medicinal chemistry and pharmacology.

In the words of famous chemist Linus Pauling: "Chemistry can be a very good servant, but a very bad master." This compound exemplifies the delicate balance that chemists navigate between structure and function.

Synonyms
Xanthinol nicotinate
XANTHINOL NIACINATE
437-74-1
Xantinol nicotinate
Complamin
Angioamin
Complamex
Landrina
Stenalgil
Teonicol
Vedrin
Xanidil
Complamin retard
Sadamine
Angiomin
Sadamin
Nicotinate de xantinol
Nicotinato de xantinol
Xanthinol niacinate [USAN]
Xanthinolium nicotinicum
SK 331 A
Xantinoli nicotinas
Xantinolo nicotinato
Xavin
Xantinolo nicotinato [DCIT]
Xantinoli nicotinas [INN-Latin]
Xantinol nicotinate [INN]
EINECS 207-115-7
Xanthinol niacinate (USAN)
Complamin (TN)
Nicotinate de xantinol [INN-French]
Nicotinato de xantinol [INN-Spanish]
NSC 113217
NSC-113217
UNII-8G60H12X2D
DTXSID0023743
8G60H12X2D
MLS000028609
DTXCID103743
XANTHINOL NIACINATE [MI]
SK 331A
7-(3-(N-(2-Hydroxyethyl)amino)-2-hydroxypropyl)thiophylline nicotinate
XANTINOL NICOTINATE [MART.]
XANTINOL NICOTINATE [WHO-DD]
NSC113217
7-(2-hydroxy-3-((2-hydroxyethyl)(methyl)amino)propyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione nicotinate
NCGC00021151-02
SMR000058741
Xanthinolnicotinate
Xantinoli nicotinas (INN-Latin)
XANTINOL NICOTINATE (MART.)
Nicotinate de xantinol (INN-French)
Nicotinato de xantinol (INN-Spanish)
(+/-)-7-(2-HYDROXY-3-((2-HYDROXYETHYL)METHYLAMINO)PROPYL)THEOPHYLLINE, COMPOUND WITH NICOTINIC ACID (1:1)
7-{2-Hydroxy-3-((2-hydroxyethyl)methylamino)propyl}theophylline, compound with nicotinic acid (1:1)
Complamin ret
7-(2-HYDROXY-3-((2-HYDROXYETHYL)METHYLAMINO)PROPYL)THEOPHYLLINE, COMPOUND WITH NICOTINIC ACID (1:1)
7-[2-Hydroxy-3-[(2-hydroxyethyl)methylamino]propyl]theophylline, compound with nicotinic acid (1:1)
7-{2-Hydroxy-3-[(2-hydroxyethyl)methylamino]propyl}theophylline, compound with nicotinic acid (1:1)
MFCD00058342
Niacinate, Xanthinol
Nicotinate, Xantinol
Nicotinate, Xanthinol
Opera_ID_260
7- 2-Hydroxy-3-((2-hydroxyethyl)methylamino)propyl theophylline, compound with nicotinic acid (1:1)
MLS001148608
MLS001424204
MLS006010909
SCHEMBL121655
CHEMBL1560089
GEPMAHVDJHFBJI-UHFFFAOYSA-N
HMS2052E09
HMS2230J12
HMS3371O12
HMS3394E09
HY-B1815
Tox21_110866
s4868
AKOS005267237
CCG-101097
CCG-269063
FX00113
NC00347
NCGC00164435-01
7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-purine-2,6-dione; nicotinic acid
7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione;pyridine-3-carboxylic acid
AS-11613
CAS-437-74-1
DB-051164
CS-0013860
NS00080645
D06334
E75972
SR-01000000242
Q5814478
SR-01000000242-4
{7-[2-Hydroxy-3-[(2-hydroxyethyl)methylamino]propyl]theophylline,} compound with nicotinic acid (1:1)
3-Pyridinecarboxylic acid & {3,7-dihydro-7-[2-hydroxy-3-[(2-hydroxyethyl)methylamino]propyl]-1,} 3-dimethyl-1H-purine-2,6-dione (1:1)
3-Pyridinecarboxylic acid,7-dihydro-7-[2-hydroxy-3-[(2-hydroxyethyl)methylamino]propyl]-1,3-dimethyl-1H-purine-2,6-dione (1:1)
7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione; pyridine-3-carboxylic acid
Nicotinic acid compound with 7-(2-hydroxy-3-((2-hydroxyethyl)(methyl)amino)propyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (1:1)
Nicotinic acid, compd. with 7-(2-hydroxy-3-((2-hydroxyethyl)methylamino)propyl)theophylline(1:1) (8CI)
pyridine-3-carboxylic acid - 7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (1:1)