7-(2-Chloroethyl)theophylline
TL;DR: 7-(2-Chloroethyl)theophylline (CAS 5878-61-5) is a chemical compound with molecular formula C9H11ClN4O2 and molecular weight 242.05705 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione
Also Known As: 7-(2-Chloroethyl)theophylline, Benaphyllin, Eupnophile, 7-(Chloroethyl)theophylline, Benafylline
Application Areas
Top 5 of 10 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C9H11ClN4O2 |
| Molecular Weight | 242.05705 g/mol |
| XLogP | 0.1 |
| Topological Polar Surface Area (TPSA) | 58.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 242.05705 Da |
| Heavy Atoms | 16 |
| Complexity | 325.0 |
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCl |
| InChIKey | QCIARNIKNKKHFH-UHFFFAOYSA-N |
Product Description
Applications: 7-(2-Chloroethyl)theophylline is used in pharmaceutical synthesis routes and API production, as well as food, feed, and nutraceutical applications. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies 7-(2-Chloroethyl)theophylline (CAS 5878-61-5) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
7-(2-Chloroethyl)theophylline (CAS 5878-61-5) is a pharmaceutical intermediate with the molecular formula C9H11ClN4O2 and a molecular weight of 242.06 g/mol. It is also known as 7-(2-Chloroethyl)theophylline and Benaphyllin.
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 7-(2-Chloroethyl)theophylline
Property Insights of 7-(2-Chloroethyl)theophylline
The XLogP value of 0.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 7-(2-Chloroethyl)theophylline. With a topological polar surface area (TPSA) of 58.4 Ų, 7-(2-Chloroethyl)theophylline exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 7-(2-Chloroethyl)theophylline 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 7-(2-Chloroethyl)theophylline?
The CAS number of 7-(2-Chloroethyl)theophylline is 5878-61-5.
What is the molecular formula of 7-(2-Chloroethyl)theophylline?
The molecular formula of 7-(2-Chloroethyl)theophylline is C9H11ClN4O2.
What is the molecular weight of 7-(2-Chloroethyl)theophylline?
The molecular weight of 7-(2-Chloroethyl)theophylline is 242.05705 g/mol.
What are the applications of 7-(2-Chloroethyl)theophylline?
7-(2-Chloroethyl)theophylline is used in pharmaceutical synthesis routes and API production, as well as food, feed, and nutraceutical applications. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies 7-(2-Chloroethyl)theophylline (CAS 5878-61-5) with custom...
Where can I buy 7-(2-Chloroethyl)theophylline?
You can request a quote for 7-(2-Chloroethyl)theophylline directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 7-(2-Chloroethyl)theophylline?
Yes, CoreyChem provides custom synthesis services for 7-(2-Chloroethyl)theophylline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.