Paraxanthine

Base Information

Chemical Name:Paraxanthine
CAS No.:611-59-6
Molecular Formula:C7H8N4O2
Molecular Weight:180.166
Hs Code.:
European Community (EC) Number:210-271-9
NSC Number:400018
UNII:Q3565Y41V7
DSSTox Substance ID:DTXSID2052281
Nikkaji Number:J2.991B
Wikipedia:Paraxanthine
Wikidata:Q419223
Metabolomics Workbench ID:37896
ChEMBL ID:CHEMBL1158
Mol file:611-59-6.mol

Synonyms:1,7-dimethylxanthine;paraxanthine

Suppliers and Price of Paraxanthine

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Usbiological
Paraxanthine-d3
1mg
$ 509.00

Usbiological
Paraxanthine
100mg
$ 446.00

TRC
Paraxanthine
100mg
$ 160.00

TCI Chemical
1,7-Dimethylxanthine
25MG
$ 128.00

TCI Chemical
1,7-Dimethylxanthine
100MG
$ 311.00

Sigma-Aldrich
1,7-Dimethylxanthine ~98%, solid
500mg
$ 698.00

Sigma-Aldrich
1,7-Dimethylxanthine ~98%, solid
100mg
$ 176.00

Sigma-Aldrich
Paraxanthine solution 1.0?mg/mL in methanol, ampule of 1?mL, certified reference material, Cerilliant?
1 mL
$ 52.40

Sigma-Aldrich
Paraxanthine solution 1.0 mg/mL in methanol, ampule of 1 mL, certified reference material
051-03-1ml
$ 50.80

Medical Isotopes, Inc.
Paraxanthine-d3
10 mg
$ 2480.00

Total 3 raw suppliers

Chemical Property of Paraxanthine

Chemical Property:

Appearance/Colour:off-white to pale yellow solid
Melting Point:294-296 °C(lit.)
Refractive Index:1.737
Boiling Point:312.97°C (rough estimate)
PKA:pKa 8.5 (Uncertain)
Flash Point:9℃
PSA：72.68000
Density:1.6 g/cm³
LogP:-1.03970
Storage Temp.:-20°C Freezer
Solubility.:ethanol: 0.6mg/mL
XLogP3:-0.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:0
Exact Mass:180.06472551
Heavy Atom Count:13
Complexity:267

Purity/Quality:

99%, ^*data from raw suppliers

Paraxanthine-d3 ^*data from reagent suppliers

Safty Information:

Pictogram(s): Xn
Hazard Codes:Xn,T,F
Statements: 22-39/23/24/25-23/24/25-11
Safety Statements: 22-24/25-45-36/37-16-7

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

Chemical Classes:Nitrogen Compounds -> Purines
Canonical SMILES:CN1C=NC2=C1C(=O)N(C(=O)N2)C
Description Paraxanthine is an inhibitor of phosphodiesterase 9 (PDE9) and an antagonist of adenosine receptors A1 and A2 (Kis = 35 and 22 μM, respectively in equine forebrain tissues). It is the main metabolite of caffeine in humans, making up 80% of the three dimethylxanthine metabolites produced by caffeine demethylation. Paraxanthine increases locomotor activity and counteracts adenosine receptor agonist-induced motor depression in rats not habituated to caffeine. At a dose of 30 mg/kg, paraxanthine induces a significant increase in striatal cGMP and extracellular striatal dopamine concentrations in vivo. It also promotes wakefulness and increases locomotor activity and core temperature in narcoleptic transgenic mice without increasing behavioral anxiety.
Uses adenosine receptor agonist, CNS stimulant 1,7-Dimethylxanthine has been used for the quantification of caffeine by high-performance liquid chromatography (HPLC). Paraxanthine is an adenosine receptor ligand and a major metabolite of caffeine.1,7-DIMETHYLXANTHINE is a contaminant of emerging concern (CECs).

Technology Process of Paraxanthine

There total 46 articles about Paraxanthine which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 90.0%