1-Ethyltheobromine
TL;DR: 1-Ethyltheobromine (CAS 39832-36-5) 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-ethyl-3,7-dimethylpurine-2,6-dione
Also Known As: 1-Ethyltheobromine, 1-Ethyl theobromine, Athyltheobromin, Theobromine, 1-ethyl-, 1-Ethyl-3,7-dimethyl-xanthine
| Molecular Formula | C9H12N4O2 |
|---|---|
| Molecular Weight | 208.10 g/mol |
| LogP | 0.3 |
| Topological Polar Surface Area | 58.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 208.09602 |
| Heavy Atoms | 15 |
| Complexity | 306.0 |
Chemical Identifiers
| CAS Number | 39832-36-5 |
|---|---|
| SMILES | CCN1C(=O)C2=C(N=CN2C)N(C1=O)C |
| InChIKey | KRVVZPXPQUPXJE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-Ethyltheobromine (CAS 39832-36-5), with molecular formula C9H12N4O2 and molecular weight 208.10 g/mol. IUPAC: 1-ethyl-3,7-dimethylpurine-2,6-dione.
Chemical Property Profile of 1-Ethyltheobromine
Property Insights of 1-Ethyltheobromine
The XLogP value of 0.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Ethyltheobromine. With a topological polar surface area (TPSA) of 58.4 Ų, 1-Ethyltheobromine exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Ethyltheobromine 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-Ethyltheobromine?
The CAS number of 1-Ethyltheobromine is 39832-36-5.
What is the molecular formula of 1-Ethyltheobromine?
The molecular formula of 1-Ethyltheobromine is C9H12N4O2.
What is the molecular weight of 1-Ethyltheobromine?
The molecular weight of 1-Ethyltheobromine is 208.10 g/mol.
Where can I buy 1-Ethyltheobromine?
You can request a quote for 1-Ethyltheobromine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Ethyltheobromine?
Yes, KEHONG BIO provides custom synthesis services for 1-Ethyltheobromine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.