nl
Winkelwagen
Paraxanthine is supplied by Rexar as a research-grade chemical reference material for analytical chemistry, compound identification and laboratory comparison workflows. This naturally occurring dimethylxanthine derivative is provided exclusively for controlled research environments requiring verified chemical identity, consistent structural documentation and reproducible analytical comparison.
Research-grade material distributed by Rexar within the European Union.
Paraxanthine (CAS 611-59-6) is supplied in sealed laboratory packaging to support traceability, storage integrity and laboratory handling procedures.
Rexar Technical Compound Datasheet (PDF)
Molecular structure data and selected physicochemical properties can be consulted via: Paraxanthine on PubChem
Paraxanthine is a dimethylated xanthine derivative with the molecular formula C7H8N4O2. Its molecular framework is based on a fused purine-type heterocyclic ring system containing two carbonyl groups and four nitrogen atoms.
The compound is structurally identified as 1,7-dimethylxanthine, meaning that methyl substituents are located at the 1- and 7-positions of the xanthine framework. The compact heterocyclic structure contains both imide-like carbonyl functionality and nitrogen-containing aromatic character.
The defining structural feature of Paraxanthine is its xanthine core, a bicyclic purine-derived system incorporating two carbonyl functionalities. Methyl substitution at two ring nitrogen positions distinguishes Paraxanthine from xanthine itself and from other methylxanthine isomers.
The combination of carbonyl groups and ring nitrogen atoms creates a compact, heteroatom-rich structure capable of participating in hydrogen bonding and polar intermolecular interactions.
Paraxanthine contains a fused bicyclic heterocyclic framework derived from purine chemistry. The molecular structure combines a five-membered nitrogen-containing ring with a six-membered ring containing carbonyl and nitrogen functionality.
This conjugated ring system provides a chemically defined framework that can be characterised through chromatographic, spectroscopic and mass-spectrometric analytical techniques.
The molecular formula C7H8N4O2 reflects a compact structure containing carbon, hydrogen, nitrogen and oxygen atoms distributed across several chemically distinct structural environments.
The two carbonyl oxygen atoms contribute significant polarity, while the multiple nitrogen atoms provide additional hydrogen-bonding and ionisation-related characteristics.
Paraxanthine contains two carbonyl groups integrated directly into the xanthine ring system. These carbonyl functionalities form part of the conjugated heterocyclic framework and contribute strongly to molecular polarity.
Infrared spectroscopy may reveal characteristic carbonyl absorption bands, while carbon NMR analysis can provide signals associated with the corresponding carbonyl carbon environments.
The xanthine framework contains four nitrogen atoms in chemically distinct positions. Two of these nitrogen atoms carry methyl substituents, while the remaining nitrogen environments contribute to the electronic and hydrogen-bonding characteristics of the molecule.
The distribution of nitrogen atoms within the conjugated ring system influences protonation behaviour, hydrogen bonding, ultraviolet absorbance and chromatographic selectivity.
Paraxanthine contains two methyl groups attached directly to ring nitrogen atoms at the 1- and 7-positions. These N-methyl groups provide characteristic signals during proton and carbon NMR analysis.
The substitution pattern is an important structural identifier because different dimethylxanthine isomers contain the same molecular formula while differing in the positions of their methyl groups.
Paraxanthine contains multiple potential hydrogen-bond acceptor sites associated with its carbonyl oxygen atoms and selected ring nitrogen atoms. The remaining N-H functionality may participate as a hydrogen-bond donor.
This combination of donor and acceptor sites can influence solvation, crystal packing, chromatographic behaviour and interactions with polar analytical stationary phases.
The molecule contains a relatively small carbon framework combined with a high proportion of nitrogen and oxygen atoms. This gives Paraxanthine a strongly heteroatom-rich molecular character compared with many larger aromatic reference compounds.
The balance between the fused heterocyclic ring system, carbonyl groups and methyl substituents is relevant when evaluating solvent selection, chromatographic conditions and sample preparation.
Paraxanthine has a relatively rigid fused bicyclic framework with limited rotational flexibility compared with compounds containing multiple freely rotating side chains. The principal structural variation arises from local electronic effects and intermolecular interactions rather than extensive conformational freedom.
No defined stereogenic centre is present in the standard molecular representation, and the compound is represented without specified stereochemistry.
Under liquid chromatographic conditions, retention may be influenced by the polar carbonyl groups, heterocyclic nitrogen atoms and relatively compact methylxanthine framework.
Retention time and peak shape may vary according to mobile phase composition, pH, stationary-phase chemistry, temperature and sample concentration.
LC-based methods may be used for qualitative identity comparison, purity profiling and retention-time verification of Paraxanthine reference material.
Because methylxanthine compounds can display similar molecular formulas and related physicochemical properties, chromatographic optimisation may be important when distinguishing Paraxanthine from structurally related xanthine derivatives.
With a molecular weight of approximately 180.16 g/mol, Paraxanthine falls within a mass range suitable for routine LC-MS analysis. Electrospray or other suitable ionisation techniques may support detection of molecular ions and characteristic fragment species depending on analytical conditions.
Fragmentation patterns associated with the methylxanthine framework may support structural confirmation when compared with authenticated reference data.
Proton NMR analysis may show characteristic resonances associated with the two N-methyl groups, the remaining heterocyclic proton and the N-H environment.
Carbon NMR analysis may provide distinguishable signals corresponding to carbonyl carbons, methyl carbons and the carbon atoms forming the fused heterocyclic framework.
Infrared analysis may reveal characteristic absorption bands associated with the two carbonyl groups, N-H functionality and heterocyclic ring system.
The carbonyl stretching region can provide useful structural information when compared with an authenticated reference spectrum.
The conjugated heterocyclic xanthine framework allows ultraviolet-based chromatographic detection. Suitable detection wavelengths should be selected according to measured absorbance characteristics and validated laboratory methods.
Differences in methyl substitution and electronic distribution may contribute to subtle variations in absorbance behaviour among related methylxanthine compounds.
Paraxanthine is supplied as a laboratory powder. Solid-state characteristics such as crystallinity, particle morphology, residual moisture and residual solvent content may depend on manufacturing and purification procedures.
Analytical laboratories may use melting behaviour, powder analysis or spectroscopic comparison as supplementary identity indicators where appropriate.
Paraxanthine may serve as a qualitative reference compound in structural verification and comparative analytical workflows involving LC-MS, HPLC, NMR and infrared spectroscopy. Laboratory procedures may include retention-time comparison, molecular-weight confirmation and comparative spectral profiling.
Paraxanthine can be structurally classified as a dimethylxanthine and purine-derived heterocyclic compound. Its framework is chemically related to other methylxanthines while being distinguished by methyl substitution at the 1- and 7-positions.
This substitution pattern provides a defined structural marker for analytical differentiation from other methylxanthine isomers and related xanthine reference compounds.
The xanthine core contains a fused nitrogen-containing bicyclic system with two integrated carbonyl groups. This arrangement creates a rigid conjugated molecular framework with multiple chemically distinct nitrogen environments.
The carbonyl and nitrogen functionalities provide useful spectroscopic and chromatographic characteristics for analytical comparison.
The two methyl groups occupy nitrogen positions 1 and 7 of the xanthine framework. The location of these substituents distinguishes Paraxanthine structurally from other dimethylxanthines that carry methyl groups at alternative nitrogen positions.
Analytical differentiation may therefore rely on a combination of chromatographic retention and spectroscopic comparison rather than molecular weight alone.
The fused heterocyclic framework retains a characteristic carbon-bound proton environment that may produce a distinguishable signal during proton NMR analysis.
Its chemical shift is influenced by the adjacent ring nitrogen atoms and the conjugated electronic structure of the xanthine system.
The multiple carbonyl and nitrogen functionalities of Paraxanthine may influence protonation and deprotonation behaviour under different analytical conditions.
Mobile-phase pH and ionisation conditions can therefore affect chromatographic retention and mass-spectrometric response.
The molecular formula C7H8N4O2 contains two oxygen atoms associated with carbonyl functionality and four nitrogen atoms distributed across the fused xanthine ring system.
Theoretical elemental composition may support identity verification when combined with mass spectrometry and spectroscopic analysis.
As a chemical reference material, Paraxanthine may be used for qualitative structural comparison, method development and analytical identity verification in laboratories examining methylxanthines, purine derivatives or related heterocyclic compounds.
Analytical reproducibility depends on consistent sample preparation, validated instrument parameters, suitable reference documentation and controlled storage conditions.
Each unit is supplied in sealed laboratory packaging designed to support material integrity during storage and transport. Batch identification labelling supports traceability and internal documentation within controlled research environments.
Packaging should remain closed when the material is not in use and should be protected from moisture, excessive heat and direct light.
What is the CAS number of Paraxanthine?
The CAS number is 611-59-6.
What is the PubChem CID of Paraxanthine?
The PubChem compound identifier is 4687.
What is the molecular formula of Paraxanthine?
The molecular formula is C7H8N4O2.
What is the molecular weight of Paraxanthine?
The molecular weight is approximately 180.16 g/mol.
What is another name for Paraxanthine?
Paraxanthine is also known as 1,7-Dimethylxanthine.
In which form is Paraxanthine supplied?
It is supplied as a laboratory powder in sealed packaging.
Is Paraxanthine a methylxanthine?
Yes. It is structurally classified as a dimethylxanthine with methyl substituents at positions 1 and 7 of the xanthine framework.
Is this product intended for human or animal use?
No. This material is supplied exclusively as a laboratory reference compound.
Disclaimer:
This product is supplied exclusively as a chemical reference material for laboratory and analytical purposes. Not for human or animal consumption. Not intended for food, supplement, cosmetic, medical, diagnostic or therapeutic use.
| Intended use: | Laboratory research and analytical reference purposes only |
| Application area: | Analytical chemistry, reference comparison and method development |
| End user: | Professional users in controlled research environments |
| Regulatory classification: | Chemical reference material |
