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Theophylline ethylenediamine hydrochloride

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Identification
Molecular formula
C9H11ClN4O2
CAS number
3734-33-6
IUPAC name
7-(2-chloroethyl)-1,3-dimethyl-purine-2,6-dione
State
State

This compound is a solid at room temperature, typically forming crystalline powder.

Melting point (Celsius)
250.00
Melting point (Kelvin)
523.00
Boiling point (Celsius)
300.00
Boiling point (Kelvin)
573.00
General information
Molecular weight
270.74g/mol
Molar mass
270.7420g/mol
Density
1.4950g/cm3
Appearence

The compound typically appears as a white or almost white crystalline solid. It is generally fine-grained and has a characteristic odor.

Comment on solubility

Solubility of 7-(2-chloroethyl)-1,3-dimethyl-purine-2,6-dione (C9H11ClN4O2)

The solubility of a compound plays a crucial role in its functionality, be it in biological systems or chemical reactions. For 7-(2-chloroethyl)-1,3-dimethyl-purine-2,6-dione, solubility characteristics can be nuanced. Here are some key points:

  • Polarity Factors: The presence of the chlorine atom may increase the polarity of the compound, which generally affects its solubility in polar solvents.
  • Solvent Compatibility: This compound likely shows greater solubility in organic solvents such as dimethyl sulfoxide (DMSO) and ethanol, rather than in water, owing to its organic structure.
  • Hydrogen Bonding: With multiple functional groups (specifically carbonyl and amino), there may be opportunities for hydrogen bonding, enhancing solubility in suitable solvents.
  • Temperature Influence: Increased temperature might improve solubility in certain solvents due to greater molecular motion and interaction chances.

In summary, while precise solubility data for this compound may be limited, it is expected that it will exhibit different degrees of solubility depending on the solvent used and environmental conditions. Understanding these solubility characteristics can facilitate better application in pharmaceutical formulations and chemical synthesis.

Interesting facts

Interesting Facts about 7-(2-chloroethyl)-1,3-dimethyl-purine-2,6-dione

The compound known as 7-(2-chloroethyl)-1,3-dimethyl-purine-2,6-dione has some unique properties and applications that intrigue chemists and pharmaceutical scientists alike.

1. Chemical Structure

This compound is characterized by its purine base structure, which is a vital component in various biological processes. The presence of the chloroethyl group adds to its reactivity, making it an interesting subject of study in synthetic chemistry.

2. Biological Implications

One of the significant aspects of this compound is its role in medicinal chemistry. Compounds containing purine derivatives are often explored for their potential therapeutic applications. In particular, this compound has been studied for:

  • Antitumor Activity: Research indicates that purine derivatives, including this compound, may exhibit cytotoxic effects against certain cancer cell lines.
  • Antiviral Properties: Some studies suggest the potential for developing antiviral agents from chlorinated purines.

3. Synthesis and Characterization

The synthesis of 7-(2-chloroethyl)-1,3-dimethyl-purine-2,6-dione involves multi-step organic reactions that are fundamental for students learning about chemical synthesis.

Techniques used in characterization include:

  • Nuclear Magnetic Resonance (NMR): Provides insight into the structure of the compound.
  • Mass Spectrometry (MS): Useful for determining the molecular weight and fragmentation patterns.

4. Future Research

Given the compound's intriguing structure and potential applications, it invites future research, particularly in:

  • Understanding its mechanism of action in biological systems
  • Improving synthesis techniques for better yields
  • Exploring derivatives for enhanced activity

As scientists continue to uncover the properties of 7-(2-chloroethyl)-1,3-dimethyl-purine-2,6-dione, it remains a fascinating example of the intersection between organic chemistry and medicinal applications, reflecting how small structural changes can lead to significant biological effects.

Synonyms
7-(2-Chloroethyl)theophylline
5878-61-5
Benaphyllin
Eupnophile
7-(Chloroethyl)theophylline
7-(2-Chloroethyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
Theophylline, 7-(2-chloroethyl)-
beta-Chloroethyltheophylline
.beta.-Chloroethyltheophylline
NSC 337614
7-(beta-Chlorethyl)theophylline
7-(beta-Chloroethyl)theophylline
7-(.beta.-Chloroethyl)theophylline
EINECS 227-553-2
1H-Purine-2,6-dione, 7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl-
BENAPHYLLINE
BRN 0251755
7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione
7-CHLOROETHYLTHEOPHYLLINE
7-(2-Chloroethyl)-1,3-dimethylxanthine
Y7202UN6B7
MFCD00005760
NSC-337614
7-(2-Chloroethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
7-(2-chloroethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CHEMBL23903
7-(2-Chloroethyl)-1,3-dimethyl-(1H,3H)-purine-2,6-dione
DTXSID80207510
1H-Purine-2,6-dione,7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl-
7-(2-Chloroethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
7-(.beta.-Chlorethyl)theophylline
4-26-00-02346 (Beilstein Handbook Reference)
UNII-Y7202UN6B7
Spectrum_001908
A1IOQ
SpecPlus_000791
Spectrum2_001817
Spectrum3_001020
Spectrum4_001150
Spectrum5_001734
BSPBio_002779
KBioGR_001699
KBioSS_002446
MLS001048889
DivK1c_006887
SCHEMBL515987
SPBio_001833
7-(beta-Chloroethyl)theophyline
KBio1_001831
KBio2_002440
KBio2_005008
KBio2_007576
KBio3_001999
DTXCID30130001
CHEBI:107641
HMS2268J18
BDBM50025584
CCG-39948
NSC337614
STK526074
AKOS005459325
FC33317
GS-6128
NCGC00178475-01
PD094029
SMR000387086
SY053087
1,3-Dimethyl-7-(beta-chloroethyl)xanthine
DB-053265
C2748
CS-0128738
NS00015327
WLN: T56 BN DN FNVNVJ B2G F1 H1
AB00053252-09
AE-641/00846053
BRD-K52592505-001-02-4
Q27185964
1H-Purine-2, 7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl-
7-(2-Chloro-ethyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
1H-Purine-2,6-dione, 7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl-(9CI)
7-(2-Chloroethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione #