8-Allyloxycaffeine
TL;DR: 8-Allyloxycaffeine (CAS 6287-60-1) is a chemical compound with molecular formula C11H14N4O3 and molecular weight 250.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3,7-trimethyl-8-prop-2-enoxypurine-2,6-dione
Also Known As: 8-Allyloxycaffeine, Caffeine, 8-(allyloxy)-, ALLYLOXYCAFFEINE, 8-, Caffeine, 8-(allyloxy)- (8CI), 1,3,7-trimethyl-8-prop-2-enoxypurine-2,6-dione
| Molecular Formula | C11H14N4O3 |
|---|---|
| Molecular Weight | 250.11 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 67.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 250.1066 |
| Heavy Atoms | 18 |
| Complexity | 386.0 |
Chemical Identifiers
| CAS Number | 6287-60-1 |
|---|---|
| SMILES | CN1C2=C(N=C1OCC=C)N(C(=O)N(C2=O)C)C |
| InChIKey | CUNHAYVBWYPKEL-UHFFFAOYSA-N |
Product Overview
8-Allyloxycaffeine (CAS 6287-60-1), with molecular formula C11H14N4O3 and molecular weight 250.11 g/mol. IUPAC: 1,3,7-trimethyl-8-prop-2-enoxypurine-2,6-dione.
Chemical Property Profile of 8-Allyloxycaffeine
Property Insights of 8-Allyloxycaffeine
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 8-Allyloxycaffeine. The TPSA of 67.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 8-Allyloxycaffeine. Following Lipinski's Rule of Five, 8-Allyloxycaffeine 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-Allyloxycaffeine?
The CAS number of 8-Allyloxycaffeine is 6287-60-1.
What is the molecular formula of 8-Allyloxycaffeine?
The molecular formula of 8-Allyloxycaffeine is C11H14N4O3.
What is the molecular weight of 8-Allyloxycaffeine?
The molecular weight of 8-Allyloxycaffeine is 250.11 g/mol.
Where can I buy 8-Allyloxycaffeine?
You can request a quote for 8-Allyloxycaffeine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 8-Allyloxycaffeine?
Yes, KEHONG BIO provides custom synthesis services for 8-Allyloxycaffeine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.