Isocaffeine
TL;DR: Isocaffeine (CAS 519-32-4) is a chemical compound with molecular formula C8H10N4O2 and molecular weight 194.08037 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1,3,9-trimethylpurine-2,6-dione
Also Known As: Isocaffeine, 1,3,9-Trimethylxanthine, Isocoffein, isocaffeine(8ci), Iso-caffeine
Application Areas
Top 5 of 7 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C8H10N4O2 |
| Molecular Weight | 194.08037 g/mol |
| XLogP | -0.1 |
| Topological Polar Surface Area (TPSA) | 58.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 194.08037 Da |
| Heavy Atoms | 14 |
| Complexity | 293.0 |
| SMILES | CN1C=NC2=C1N(C(=O)N(C2=O)C)C |
| InChIKey | LPHGQDQBBGAPDZ-UHFFFAOYSA-N |
Product Description
Applications: Isocaffeine is used in food, feed, and nutraceutical applications, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Isocaffeine (CAS 519-32-4) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
A food-grade chemical supplied by CoreyChem, Isocaffeine (CAS 519-32-4) has the molecular formula C8H10N4O2 and a molecular weight of 194.08 g/mol. It is also known as Isocaffeine and 1,3,9-Trimethylxanthine.
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 Isocaffeine
Property Insights of Isocaffeine
The XLogP value of -0.1 indicates that Isocaffeine is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 58.4 Ų, Isocaffeine exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isocaffeine has 0 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 Isocaffeine?
The CAS number of Isocaffeine is 519-32-4.
What is the molecular formula of Isocaffeine?
The molecular formula of Isocaffeine is C8H10N4O2.
What is the molecular weight of Isocaffeine?
The molecular weight of Isocaffeine is 194.08037 g/mol.
What are the applications of Isocaffeine?
Isocaffeine is used in food, feed, and nutraceutical applications, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Isocaffeine (CAS 519-32-4) with custom synthesis available from milligram...
Where can I buy Isocaffeine?
You can request a quote for Isocaffeine directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Isocaffeine?
Yes, CoreyChem provides custom synthesis services for Isocaffeine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.