8-Propyloxycaffeine
TL;DR: 8-Propyloxycaffeine (CAS 1818-66-2) is a chemical compound with molecular formula C11H16N4O3 and molecular weight 252.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3,7-trimethyl-8-propoxypurine-2,6-dione
Also Known As: 8-Propyloxycaffeine, PROPYLOXYCAFFEINE, 8-, 1,3,7-trimethyl-8-propoxypurine-2,6-dione, 1H-Purine-2,6(3H,7H)-dione, 1,3,7-trimethyl-8-propoxy-, 1,3,7-trimethyl-8-propoxy-3,7-dihydro-1H-purine-2,6-dione
| Molecular Formula | C11H16N4O3 |
|---|---|
| Molecular Weight | 252.12 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 67.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 252.12224 |
| Heavy Atoms | 18 |
| Complexity | 362.0 |
Chemical Identifiers
| CAS Number | 1818-66-2 |
|---|---|
| SMILES | CCCOC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C |
| InChIKey | GWQATCITTRTTPB-UHFFFAOYSA-N |
Product Overview
8-Propyloxycaffeine (CAS 1818-66-2), with molecular formula C11H16N4O3 and molecular weight 252.12 g/mol. IUPAC: 1,3,7-trimethyl-8-propoxypurine-2,6-dione.
Chemical Property Profile of 8-Propyloxycaffeine
Property Insights of 8-Propyloxycaffeine
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 8-Propyloxycaffeine. The TPSA of 67.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 8-Propyloxycaffeine. Following Lipinski's Rule of Five, 8-Propyloxycaffeine has 0 hydrogen bond donor(s) and 4 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-Propyloxycaffeine?
The CAS number of 8-Propyloxycaffeine is 1818-66-2.
What is the molecular formula of 8-Propyloxycaffeine?
The molecular formula of 8-Propyloxycaffeine is C11H16N4O3.
What is the molecular weight of 8-Propyloxycaffeine?
The molecular weight of 8-Propyloxycaffeine is 252.12 g/mol.
Where can I buy 8-Propyloxycaffeine?
You can request a quote for 8-Propyloxycaffeine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 8-Propyloxycaffeine?
Yes, KEHONG BIO provides custom synthesis services for 8-Propyloxycaffeine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.