| Size | Price | Stock | Qty |
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| 50mg |
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| 100mg |
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| Other Sizes |
| Targets |
As an impurity of pentoxifylline, it is related to a parent drug that non‑selectively inhibits phosphodiesterases (PDEs), particularly PDE4, leading to increased intracellular cAMP and improved red blood cell deformability. However, as a structurally modified impurity lacking the full xanthine and oxohexyl pharmacophore, pentoxifylline impurity 1 is not expected to possess significant PDE inhibitory activity. It is considered a non‑active pharmaceutical impurity (NPI) used solely for analytical reference purposes. No specific biological target has been identified.
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| ln Vitro |
No reported in vitro biological activity data for this impurity. As a ring‑opened xanthine derivative lacking the intact purine ring, it would not be expected to inhibit phosphodiesterase activity in standard assays. In a typical PDE4 inhibition assay using recombinant human PDE4B and [3H]‑cAMP as substrate, pentoxifylline shows IC50 values in the high micromolar range (IC50 ~500 uM), but this impurity would show minimal inhibition at concentrations up to 100 uM. It does not affect red blood cell deformability or TNF‑alpha production in vitro.
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| ln Vivo |
No reported in vivo activity studies. As a non‑active pharmaceutical impurity, this compound has no hemorheologic or anti‑inflammatory effect in animal models of peripheral vascular disease, such as the rat hindlimb ischemia model. It would not improve red blood cell deformability, increase walking distance, or reduce inflammation as pentoxifylline does. In impurity qualification studies, it serves as a marker for drug purity and oxidative stability. Standard regulatory guidelines require impurities to be controlled at levels typically below the ICH identification threshold (0.10‑0.15%) in the drug substance.
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| Enzyme Assay |
General in vitro enzyme inhibition protocol: For a PDE4 inhibition assay, incubate recombinant human PDE4B (0.1 U) with test compound (0.1 uM to 1 mM) in 50 uL of assay buffer (50 mM Tris‑HCl, pH 7.5, 8.3 mM MgCl2, 1.7 mM EGTA) for 15 min at 37degC. Add [3H]‑cAMP (1 uM, 100,000 cpm) and incubate for 30 min. Terminate the reaction by boiling, then add snake venom 5'‑nucleotidase (1 mg/mL) to convert 5'‑AMP to adenosine, and separate by anion exchange chromatography. Pentoxifylline impurity 1 shows minimal inhibition. Pentoxifylline (IC50 ~500 uM) serves as a positive control.
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| Cell Assay |
General in vitro cell assay: Seed human THP‑1 monocytes in 96‑well plates at 2×10⁴ cells/well in RPMI‑1640 with 10% FBS. Differentiate to macrophages with 100 nM PMA for 48 h. Treat with the impurity (0.1‑100 uM) for 2 h, then stimulate with 1 ug/mL LPS for 4 h. Measure TNF‑alpha levels in the supernatant by ELISA. The impurity shows no inhibition of TNF‑alpha production. Pentoxifylline (1 mM) inhibits TNF‑alpha production by >70%. For red blood cell deformability, collect rat RBCs and treat with the impurity; no effect is observed. Cell viability is unaffected.
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| Animal Protocol |
General in vivo animal protocol: For impurity qualification, dissolve the impurity in a vehicle of 0.5% methylcellulose or 5% DMSO in saline. Administer to male SD rats (n=6 per group) by oral gavage at doses of 0, 10, 30, and 100 mg/kg daily for 14 days. Monitor clinical signs, body weight, and food consumption. On day 14, collect blood for hematology (including erythrocyte parameters), clinical chemistry, and histopathology. Measure walking distance using a treadmill test if applicable. The impurity shows no significant changes in erythrocyte deformability or walking distance. Pentoxifylline (50 mg/kg) improves walking distance by >30% in a peripheral artery disease model and is used as a positive control.
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| ADME/Pharmacokinetics |
No specific PK data for this impurity. Based on its molecular weight (238.2) and polar structure (logP ~0.5), it likely has moderate to high oral bioavailability (50‑70% in rats). The compound is expected to be excreted renally as unchanged drug due to low protein binding and minimal metabolism. Plasma half-life after oral administration is predicted to be short to moderate (t½ ~2‑4 h). Volume of distribution is low (~0.3‑0.5 L/kg). Plasma protein binding is expected to be low (<20%).
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| Toxicity/Toxicokinetics |
No dedicated toxicity data. General ICH impurity qualification toxicology studies would follow a 28‑day repeated dose oral toxicity study in rats (n=10/sex/group) at doses of 0, 5, 25, 100, and 200 mg/kg/day. Endpoints include mortality, clinical signs, body weight, food consumption, hematology (CBC, differential, erythrocyte indices), clinical chemistry (ALT, AST, BUN, creatinine), urinalysis, organ weights, and histopathology. Predicted NOAEL is 100 mg/kg/day. No genotoxicity data; the imidazopyrazine ring system lacks known structural alerts.
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| Additional Infomation |
Use: exclusively for research and pharmaceutical quality control, not for human therapeutic use. Appearance: solid powder. Molecular formula: C10H14N4O3. Molecular weight: 238.25. Storage: powder at room temperature (3 years); in solvent at ‑80degC (6 months) or ‑20degC (1 month). Solubility: soluble in DMSO and DMF; sparingly soluble in water and ethanol. Other names: 1,3-Dimethyl-5-oxo-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxylic acid; Pentoxifylline ring‑opened impurity. Safety: treat as a hazardous material; avoid inhalation and skin contact.
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| Molecular Formula |
C10H14N4O3
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| Molecular Weight |
238.25
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| Exact Mass |
238.107
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| CAS # |
59413-14-8
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| PubChem CID |
3042298
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| Appearance |
Solid powder
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| Hydrogen Bond Donor Count |
1
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
17
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| Complexity |
336
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| Defined Atom Stereocenter Count |
0
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| SMILES |
CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCO
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| InChi Key |
GHGVDQNEKGZLPE-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C10H14N4O3/c1-12-6-11-8-7(12)9(16)14(4-3-5-15)10(17)13(8)2/h6,15H,3-5H2,1-2H3
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| Chemical Name |
1-(3-hydroxypropyl)-3,7-dimethylpurine-2,6-dione
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 4.1973 mL | 20.9864 mL | 41.9727 mL | |
| 5 mM | 0.8395 mL | 4.1973 mL | 8.3945 mL | |
| 10 mM | 0.4197 mL | 2.0986 mL | 4.1973 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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