1,3-Diethylxanthine
TL;DR: 1,3-Diethylxanthine (CAS 5169-95-9) is a chemical compound with molecular formula C9H12N4O2 and molecular weight 208.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-diethyl-7H-purine-2,6-dione
Also Known As: 1,3-Diethylxanthine, Psoberan, Psorberan, Xanthine, 1,3-diethyl-, 1,3-Diethylxantine
| Molecular Formula | C9H12N4O2 |
|---|---|
| Molecular Weight | 208.10 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 69.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 208.09602 |
| Heavy Atoms | 15 |
| Complexity | 294.0 |
Chemical Identifiers
| CAS Number | 5169-95-9 |
|---|---|
| SMILES | CCN1C2=C(C(=O)N(C1=O)CC)NC=N2 |
| InChIKey | GIMNFISWKTZFKJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,3-Diethylxanthine (CAS 5169-95-9), with molecular formula C9H12N4O2 and molecular weight 208.10 g/mol. IUPAC: 1,3-diethyl-7H-purine-2,6-dione.
Chemical Property Profile of 1,3-Diethylxanthine
Property Insights of 1,3-Diethylxanthine
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Diethylxanthine. The TPSA of 69.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,3-Diethylxanthine. Following Lipinski's Rule of Five, 1,3-Diethylxanthine 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
Frequently Asked Questions
What is the CAS number of 1,3-Diethylxanthine?
The CAS number of 1,3-Diethylxanthine is 5169-95-9.
What is the molecular formula of 1,3-Diethylxanthine?
The molecular formula of 1,3-Diethylxanthine is C9H12N4O2.
What is the molecular weight of 1,3-Diethylxanthine?
The molecular weight of 1,3-Diethylxanthine is 208.10 g/mol.
Where can I buy 1,3-Diethylxanthine?
You can request a quote for 1,3-Diethylxanthine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Diethylxanthine?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Diethylxanthine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.