Caffeine, 8-((2-hydroxyethyl)thio)-, hydrochloride
TL;DR: Caffeine, 8-((2-hydroxyethyl)thio)-, hydrochloride (CAS 56223-60-0) is a chemical compound with molecular formula C10H15ClN4O3S and molecular weight 306.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-(2-hydroxyethylsulfanyl)-1,3,7-trimethyl-7H-purin-7-ium-2,6-dione chloride
Also Known As: 8-(beta-Hydroxyethylmercapto)caffeine hydrochloride, CAFFEINE, 8-((2-HYDROXYETHYL)THIO)-, HYDROCHLORIDE, 8-(2-Hydroxyethylsulfanyl)-1,3,7-trimethyl-7H-purin-7-ium-2,6-dionechloride, 8-(2-hydroxyethylsulfanyl)-1,3,7-trimethyl-7H-purin-7-ium-2,6-dione chloride, RefChem:1080640
| Molecular Formula | C10H15ClN4O3S |
|---|---|
| Molecular Weight | 306.06 g/mol |
| LogP | -5.04 |
| Topological Polar Surface Area | 103.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 306.05533 |
| Heavy Atoms | 19 |
| Complexity | 474.0 |
Chemical Identifiers
| CAS Number | 56223-60-0 |
|---|---|
| SMILES | C[NH+]1C2=C(N=C1SCCO)N(C(=O)N(C2=O)C)C.[Cl-] |
| InChIKey | ZGRRBICBPANSIR-UHFFFAOYSA-N |
Product Overview
Caffeine, 8-((2-hydroxyethyl)thio)-, hydrochloride (CAS 56223-60-0), with molecular formula C10H15ClN4O3S and molecular weight 306.06 g/mol. IUPAC: 8-(2-hydroxyethylsulfanyl)-1,3,7-trimethyl-7H-purin-7-ium-2,6-dione chloride.
Chemical Property Profile of Caffeine, 8-((2-hydroxyethyl)thio)-, hydrochloride
Property Insights of Caffeine, 8-((2-hydroxyethyl)thio)-, hydrochloride
The XLogP value of -5.04 indicates that Caffeine, 8-((2-hydroxyethyl)thio)-, hydrochloride is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 103.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Caffeine, 8-((2-hydroxyethyl)thio)-, hydrochloride. Following Lipinski's Rule of Five, Caffeine, 8-((2-hydroxyethyl)thio)-, hydrochloride has 2 hydrogen bond donor(s) and 6 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-((2-hydroxyethyl)thio)-, hydrochloride?
The CAS number of Caffeine, 8-((2-hydroxyethyl)thio)-, hydrochloride is 56223-60-0.
What is the molecular formula of Caffeine, 8-((2-hydroxyethyl)thio)-, hydrochloride?
The molecular formula of Caffeine, 8-((2-hydroxyethyl)thio)-, hydrochloride is C10H15ClN4O3S.
What is the molecular weight of Caffeine, 8-((2-hydroxyethyl)thio)-, hydrochloride?
The molecular weight of Caffeine, 8-((2-hydroxyethyl)thio)-, hydrochloride is 306.06 g/mol.
Where can I buy Caffeine, 8-((2-hydroxyethyl)thio)-, hydrochloride?
You can request a quote for Caffeine, 8-((2-hydroxyethyl)thio)-, 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-((2-hydroxyethyl)thio)-, hydrochloride?
Yes, KEHONG BIO provides custom synthesis services for Caffeine, 8-((2-hydroxyethyl)thio)-, hydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.