1,3-Diethyl-7-methylxanthine
TL;DR: 1,3-Diethyl-7-methylxanthine (CAS 31617-39-7) is a chemical compound with molecular formula C10H14N4O2 and molecular weight 222.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-diethyl-7-methylpurine-2,6-dione
Also Known As: 1,3-diethyl-7-methylxanthine, Heteroxanthine, 1,3-diethyl-, 1,3-Diethylheteroxanthine, Heteroxanthine,3-diethyl-, 1,3-Di-ethyl-9-methylxanthine
| Molecular Formula | C10H14N4O2 |
|---|---|
| Molecular Weight | 222.11 g/mol |
| LogP | 0.7 |
| Topological Polar Surface Area | 58.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 222.11168 |
| Heavy Atoms | 16 |
| Complexity | 320.0 |
Chemical Identifiers
| CAS Number | 31617-39-7 |
|---|---|
| SMILES | CCN1C2=C(C(=O)N(C1=O)CC)N(C=N2)C |
| InChIKey | WGMHUEQTUNLCNK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,3-Diethyl-7-methylxanthine (CAS 31617-39-7), with molecular formula C10H14N4O2 and molecular weight 222.11 g/mol. IUPAC: 1,3-diethyl-7-methylpurine-2,6-dione.
Chemical Property Profile of 1,3-Diethyl-7-methylxanthine
Property Insights of 1,3-Diethyl-7-methylxanthine
The XLogP value of 0.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Diethyl-7-methylxanthine. With a topological polar surface area (TPSA) of 58.4 Ų, 1,3-Diethyl-7-methylxanthine exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,3-Diethyl-7-methylxanthine 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 1,3-Diethyl-7-methylxanthine?
The CAS number of 1,3-Diethyl-7-methylxanthine is 31617-39-7.
What is the molecular formula of 1,3-Diethyl-7-methylxanthine?
The molecular formula of 1,3-Diethyl-7-methylxanthine is C10H14N4O2.
What is the molecular weight of 1,3-Diethyl-7-methylxanthine?
The molecular weight of 1,3-Diethyl-7-methylxanthine is 222.11 g/mol.
Where can I buy 1,3-Diethyl-7-methylxanthine?
You can request a quote for 1,3-Diethyl-7-methylxanthine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Diethyl-7-methylxanthine?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Diethyl-7-methylxanthine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.