8-Chlorocaffeine
TL;DR: 8-Chlorocaffeine (CAS 4921-49-7) is a chemical compound with molecular formula C8H9ClN4O2 and molecular weight 228.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-chloro-1,3,7-trimethylpurine-2,6-dione
Also Known As: 8-Chlorocaffeine, 8-Chloro Caffeine, 8-Chlorocaffein, CAFFEINE, 8-CHLORO-, Caffeine, 8-chloro
| Molecular Formula | C8H9ClN4O2 |
|---|---|
| Molecular Weight | 228.04 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 58.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 228.0414 |
| Heavy Atoms | 15 |
| Complexity | 324.0 |
Chemical Identifiers
| CAS Number | 4921-49-7 |
|---|---|
| SMILES | CN1C2=C(N=C1Cl)N(C(=O)N(C2=O)C)C |
| InChIKey | HGKPGBJNNATDRR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
8-Chlorocaffeine (CAS 4921-49-7), with molecular formula C8H9ClN4O2 and molecular weight 228.04 g/mol. IUPAC: 8-chloro-1,3,7-trimethylpurine-2,6-dione.
Chemical Property Profile of 8-Chlorocaffeine
Property Insights of 8-Chlorocaffeine
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 8-Chlorocaffeine. With a topological polar surface area (TPSA) of 58.4 Ų, 8-Chlorocaffeine exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 8-Chlorocaffeine 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-Chlorocaffeine?
The CAS number of 8-Chlorocaffeine is 4921-49-7.
What is the molecular formula of 8-Chlorocaffeine?
The molecular formula of 8-Chlorocaffeine is C8H9ClN4O2.
What is the molecular weight of 8-Chlorocaffeine?
The molecular weight of 8-Chlorocaffeine is 228.04 g/mol.
Where can I buy 8-Chlorocaffeine?
You can request a quote for 8-Chlorocaffeine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 8-Chlorocaffeine?
Yes, KEHONG BIO provides custom synthesis services for 8-Chlorocaffeine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.