8-Benzylcaffeine
TL;DR: 8-Benzylcaffeine (CAS 5426-88-0) is a chemical compound with molecular formula C15H16N4O2 and molecular weight 284.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-benzyl-1,3,7-trimethylpurine-2,6-dione
Also Known As: 8-Benzylcaffeine, 8-Benzyl-caffeine, CAFFEINE, 8-BENZYL-, 8-benzyl-1,3,7-trimethylpurine-2,6-dione, 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-8-(phenylmethyl)-
| Molecular Formula | C15H16N4O2 |
|---|---|
| Molecular Weight | 284.13 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 58.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 284.12732 |
| Heavy Atoms | 21 |
| Complexity | 435.0 |
Chemical Identifiers
| CAS Number | 5426-88-0 |
|---|---|
| SMILES | CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CC3=CC=CC=C3 |
| InChIKey | YWCYMEPBJYACMO-UHFFFAOYSA-N |
Product Overview
8-Benzylcaffeine (CAS 5426-88-0), with molecular formula C15H16N4O2 and molecular weight 284.13 g/mol. IUPAC: 8-benzyl-1,3,7-trimethylpurine-2,6-dione.
Chemical Property Profile of 8-Benzylcaffeine
Property Insights of 8-Benzylcaffeine
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 8-Benzylcaffeine. With a topological polar surface area (TPSA) of 58.4 Ų, 8-Benzylcaffeine exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 8-Benzylcaffeine 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 8-Benzylcaffeine?
The CAS number of 8-Benzylcaffeine is 5426-88-0.
What is the molecular formula of 8-Benzylcaffeine?
The molecular formula of 8-Benzylcaffeine is C15H16N4O2.
What is the molecular weight of 8-Benzylcaffeine?
The molecular weight of 8-Benzylcaffeine is 284.13 g/mol.
Where can I buy 8-Benzylcaffeine?
You can request a quote for 8-Benzylcaffeine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 8-Benzylcaffeine?
Yes, KEHONG BIO provides custom synthesis services for 8-Benzylcaffeine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.