Paraxanthine
TL;DR: Paraxanthine (CAS 611-59-6) is a chemical compound with molecular formula C7H8N4O2 and molecular weight 180.06473 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1,7-dimethyl-3H-purine-2,6-dione
Also Known As: paraxanthine, 1,7-Dimethylxanthine, p-Xanthine, Caffeine Impurity F, Caffeine Impurity 5
Application Areas
Top 5 of 14 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C7H8N4O2 |
| Molecular Weight | 180.06473 g/mol |
| XLogP | -0.2 |
| Topological Polar Surface Area (TPSA) | 67.2 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 180.06473 Da |
| Heavy Atoms | 13 |
| Complexity | 267.0 |
| Melting Point | 351 - 352 °C |
| Solubility | >27 [ug/mL] (The mean of the results at pH 7.4) |
| SMILES | CN1C=NC2=C1C(=O)N(C(=O)N2)C |
| InChIKey | QUNWUDVFRNGTCO-UHFFFAOYSA-N |
Product Description
Applications: Paraxanthine is used in pharmaceutical synthesis routes and API production, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and custom-synthesis project (mg to ton scale), with full analytical documentation (COA, MSDS, HPLC, NMR, MS).
A pharmaceutical intermediate supplied by CoreyChem, Paraxanthine (CAS 611-59-6) has the molecular formula C7H8N4O2 and a molecular weight of 180.06 g/mol. Reported properties include a solubility: >27 [ug/mL] (The mean of the results at pH 7.4). Synonyms include paraxanthine and 1,7-Dimethylxanthine.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of Paraxanthine
Property Insights of Paraxanthine
The XLogP value of -0.2 indicates that Paraxanthine is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 67.2 Ų falls within the moderate polarity range, balancing permeability and solubility for Paraxanthine. Following Lipinski's Rule of Five, Paraxanthine has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Paraxanthine?
The CAS number of Paraxanthine is 611-59-6.
What is the molecular formula of Paraxanthine?
The molecular formula of Paraxanthine is C7H8N4O2.
What is the molecular weight of Paraxanthine?
The molecular weight of Paraxanthine is 180.06473 g/mol.
What are the applications of Paraxanthine?
Paraxanthine is used in pharmaceutical synthesis routes and API production, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and...
Where can I buy Paraxanthine?
You can request a quote for Paraxanthine directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Paraxanthine?
Yes, CoreyChem provides custom synthesis services for Paraxanthine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.