8-Chloro-7-phenyltheophylline
TL;DR: 8-Chloro-7-phenyltheophylline (CAS 963-42-8) is a chemical compound with molecular formula C13H11ClN4O2 and molecular weight 290.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-chloro-1,3-dimethyl-7-phenylpurine-2,6-dione
Also Known As: 8-CHLORO-7-PHENYLTHEOPHYLLINE, Theophylline, 8-chloro-7-phenyl-, 8-chloro-1,3-dimethyl-7-phenylpurine-2,6-dione, 5-26-14-00136 (Beilstein Handbook Reference), 8-Chloro-1,3-dimethyl-7-phenyl-1H-purine-2,6(3H,7H)-dione
| Molecular Formula | C13H11ClN4O2 |
|---|---|
| Molecular Weight | 290.06 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 58.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 290.05707 |
| Heavy Atoms | 20 |
| Complexity | 427.0 |
Chemical Identifiers
| CAS Number | 963-42-8 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Cl)C3=CC=CC=C3 |
| InChIKey | JZKVPVQCAZFKJT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
8-Chloro-7-phenyltheophylline (CAS 963-42-8), with molecular formula C13H11ClN4O2 and molecular weight 290.06 g/mol. IUPAC: 8-chloro-1,3-dimethyl-7-phenylpurine-2,6-dione.
Chemical Property Profile of 8-Chloro-7-phenyltheophylline
Property Insights of 8-Chloro-7-phenyltheophylline
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 8-Chloro-7-phenyltheophylline. With a topological polar surface area (TPSA) of 58.4 Ų, 8-Chloro-7-phenyltheophylline exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 8-Chloro-7-phenyltheophylline 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
Frequently Asked Questions
What is the CAS number of 8-Chloro-7-phenyltheophylline?
The CAS number of 8-Chloro-7-phenyltheophylline is 963-42-8.
What is the molecular formula of 8-Chloro-7-phenyltheophylline?
The molecular formula of 8-Chloro-7-phenyltheophylline is C13H11ClN4O2.
What is the molecular weight of 8-Chloro-7-phenyltheophylline?
The molecular weight of 8-Chloro-7-phenyltheophylline is 290.06 g/mol.
Where can I buy 8-Chloro-7-phenyltheophylline?
You can request a quote for 8-Chloro-7-phenyltheophylline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 8-Chloro-7-phenyltheophylline?
Yes, KEHONG BIO provides custom synthesis services for 8-Chloro-7-phenyltheophylline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.