8-Phenyltheophylline
TL;DR: 8-Phenyltheophylline (CAS 961-45-5) is a chemical compound with molecular formula C13H12N4O2 and molecular weight 256.09604 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1,3-dimethyl-8-phenyl-7H-purine-2,6-dione
Also Known As: 8-Phenyltheophylline, 1,3-Dimethyl-8-phenylxanthine, Theophylline, 8-phenyl-, 8-Phenyl-1,3-dimethylxanthine, 8-PHENYL THEOPHYLLINE
Application Areas
Top 5 of 9 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C13H12N4O2 |
| Molecular Weight | 256.09604 g/mol |
| XLogP | 2.2 |
| Topological Polar Surface Area (TPSA) | 69.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 256.09604 Da |
| Heavy Atoms | 19 |
| Complexity | 394.0 |
| SMILES | CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=CC=C3 |
| InChIKey | PJFMAVHETLRJHJ-UHFFFAOYSA-N |
Product Description
Applications: 8-Phenyltheophylline 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. CoreyChem supplies 8-Phenyltheophylline (CAS 961-45-5) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
8-Phenyltheophylline is a pharmaceutical intermediate identified by CAS number 961-45-5 and the molecular formula C13H12N4O2 and a molecular weight of 256.1 g/mol. It is also known as 8-Phenyltheophylline and 1,3-Dimethyl-8-phenylxanthine.
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 8-Phenyltheophylline
Property Insights of 8-Phenyltheophylline
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 8-Phenyltheophylline. The TPSA of 69.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 8-Phenyltheophylline. Following Lipinski's Rule of Five, 8-Phenyltheophylline 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 8-Phenyltheophylline?
The CAS number of 8-Phenyltheophylline is 961-45-5.
What is the molecular formula of 8-Phenyltheophylline?
The molecular formula of 8-Phenyltheophylline is C13H12N4O2.
What is the molecular weight of 8-Phenyltheophylline?
The molecular weight of 8-Phenyltheophylline is 256.09604 g/mol.
What are the applications of 8-Phenyltheophylline?
8-Phenyltheophylline 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. CoreyChem supplies 8-Phenyltheophylline (CAS...
Where can I buy 8-Phenyltheophylline?
You can request a quote for 8-Phenyltheophylline directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 8-Phenyltheophylline?
Yes, CoreyChem provides custom synthesis services for 8-Phenyltheophylline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.