Caffeine, 8-mercapto-, hydrochloride
TL;DR: Caffeine, 8-mercapto-, hydrochloride (CAS 56223-58-6) is a chemical compound with molecular formula C8H11ClN4O2S and molecular weight 262.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3,7-trimethyl-8-sulfanylidene-7,9-dihydropurin-7-ium-2,6-dione chloride
Also Known As: 8-Mercaptocaffeine hydrochloride, CAFFEINE, 8-MERCAPTO-, HYDROCHLORIDE, 1H-Purine-2,6-dione, 3,7-dihydro-8-mercapto-1,3,7-trimethyl-, monohydrochloride, 1,3,7-trimethyl-8-sulfanylidene-7,9-dihydropurin-7-ium-2,6-dione chloride, RefChem:1080643
| Molecular Formula | C8H11ClN4O2S |
|---|---|
| Molecular Weight | 262.03 g/mol |
| LogP | -5.0554 |
| Topological Polar Surface Area | 60.47 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 262.0291 |
| Heavy Atoms | 16 |
| Complexity | 576.62665 |
Chemical Identifiers
| CAS Number | 56223-58-6 |
|---|---|
| SMILES | C[NH+]1C2=C(NC1=S)N(C(=O)N(C2=O)C)C.[Cl-] |
Product Overview
Caffeine, 8-mercapto-, hydrochloride (CAS 56223-58-6), with molecular formula C8H11ClN4O2S and molecular weight 262.03 g/mol. IUPAC: 1,3,7-trimethyl-8-sulfanylidene-7,9-dihydropurin-7-ium-2,6-dione chloride.
Chemical Property Profile of Caffeine, 8-mercapto-, hydrochloride
Property Insights of Caffeine, 8-mercapto-, hydrochloride
The XLogP value of -5.0554 indicates that Caffeine, 8-mercapto-, hydrochloride is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 60.47 Ų falls within the moderate polarity range, balancing permeability and solubility for Caffeine, 8-mercapto-, hydrochloride. Following Lipinski's Rule of Five, Caffeine, 8-mercapto-, hydrochloride has 2 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 Caffeine, 8-mercapto-, hydrochloride?
The CAS number of Caffeine, 8-mercapto-, hydrochloride is 56223-58-6.
What is the molecular formula of Caffeine, 8-mercapto-, hydrochloride?
The molecular formula of Caffeine, 8-mercapto-, hydrochloride is C8H11ClN4O2S.
What is the molecular weight of Caffeine, 8-mercapto-, hydrochloride?
The molecular weight of Caffeine, 8-mercapto-, hydrochloride is 262.03 g/mol.
Where can I buy Caffeine, 8-mercapto-, hydrochloride?
You can request a quote for Caffeine, 8-mercapto-, hydrochloride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Caffeine, 8-mercapto-, hydrochloride?
Yes, KEHONG BIO provides custom synthesis services for Caffeine, 8-mercapto-, hydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.