Caffeine:Theophylline cocrystal
TL;DR: Caffeine:Theophylline cocrystal (CAS 10885-54-8) is a chemical compound with molecular formula C15H18N8O4 and molecular weight 374.1451 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
Also Known As: Caffeine:Theophylline cocrystal, CAFFEINE THEOPHYLLINE COMPOUND, 1,3-dimethyl-7H-purine-2,6-dione; 1,3,7-trimethylpurine-2,6-dione
Application Areas
Top 5 of 5 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C15H18N8O4 |
| Molecular Weight | 374.1451 g/mol |
| XLogP | -2.07 |
| Topological Polar Surface Area (TPSA) | 128.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 0 |
| Exact Mass | 374.1451 Da |
| Heavy Atoms | 27 |
| Complexity | 560.0 |
| SMILES | CN1C=NC2=C1C(=O)N(C(=O)N2C)C.CN1C2=C(C(=O)N(C1=O)C)NC=N2 |
| InChIKey | FDGAASMEUKCILR-UHFFFAOYSA-N |
Chemical Property Profile of Caffeine:Theophylline cocrystal
Property Insights of Caffeine:Theophylline cocrystal
The XLogP value of -2.07 indicates that Caffeine:Theophylline cocrystal is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 128.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Caffeine:Theophylline cocrystal. Following Lipinski's Rule of Five, Caffeine:Theophylline cocrystal has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Caffeine:Theophylline cocrystal?
The CAS number of Caffeine:Theophylline cocrystal is 10885-54-8.
What is the molecular formula of Caffeine:Theophylline cocrystal?
The molecular formula of Caffeine:Theophylline cocrystal is C15H18N8O4.
What is the molecular weight of Caffeine:Theophylline cocrystal?
The molecular weight of Caffeine:Theophylline cocrystal is 374.1451 g/mol.
Where can I buy Caffeine:Theophylline cocrystal?
You can request a quote for Caffeine:Theophylline cocrystal directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Caffeine:Theophylline cocrystal?
Yes, CoreyChem provides custom synthesis services for Caffeine:Theophylline cocrystal and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.