Caffeine, 8-((3-aminopropyl)thio)-, hydrochloride
TL;DR: Caffeine, 8-((3-aminopropyl)thio)-, hydrochloride (CAS 56223-59-7) is a chemical compound with molecular formula C11H18ClN5O2S and molecular weight 319.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-(3-aminopropylsulfanyl)-1,3,7-trimethyl-7H-purin-7-ium-2,6-dione chloride
Also Known As: 8-((3-Aminopropyl)thio)caffeine hydrochloride, CAFFEINE, 8-((3-AMINOPROPYL)THIO)-, HYDROCHLORIDE, 1H-Purine-2,6-dione, 3,7-dihydro-8-((3-aminopropyl)thio)-1,3,7-trimethyl-, hydrochloride, 8-(3-aminopropylsulfanyl)-1,3,7-trimethyl-7H-purin-7-ium-2,6-dione chloride, 8-(3-Aminopropylsulfanyl)-1,3,7-trimethyl-7H-purin-7-ium-2,6-dionechloride
| Molecular Formula | C11H18ClN5O2S |
|---|---|
| Molecular Weight | 319.09 g/mol |
| LogP | -4.68 |
| Topological Polar Surface Area | 109.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 319.08698 |
| Heavy Atoms | 20 |
| Complexity | 487.0 |
Chemical Identifiers
| CAS Number | 56223-59-7 |
|---|---|
| SMILES | C[NH+]1C2=C(N=C1SCCCN)N(C(=O)N(C2=O)C)C.[Cl-] |
| InChIKey | RVVCOIMRDPWDGY-UHFFFAOYSA-N |
Product Overview
Caffeine, 8-((3-aminopropyl)thio)-, hydrochloride (CAS 56223-59-7), with molecular formula C11H18ClN5O2S and molecular weight 319.09 g/mol. IUPAC: 8-(3-aminopropylsulfanyl)-1,3,7-trimethyl-7H-purin-7-ium-2,6-dione chloride.
Chemical Property Profile of Caffeine, 8-((3-aminopropyl)thio)-, hydrochloride
Property Insights of Caffeine, 8-((3-aminopropyl)thio)-, hydrochloride
The XLogP value of -4.68 indicates that Caffeine, 8-((3-aminopropyl)thio)-, hydrochloride is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 109.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Caffeine, 8-((3-aminopropyl)thio)-, hydrochloride. Following Lipinski's Rule of Five, Caffeine, 8-((3-aminopropyl)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-((3-aminopropyl)thio)-, hydrochloride?
The CAS number of Caffeine, 8-((3-aminopropyl)thio)-, hydrochloride is 56223-59-7.
What is the molecular formula of Caffeine, 8-((3-aminopropyl)thio)-, hydrochloride?
The molecular formula of Caffeine, 8-((3-aminopropyl)thio)-, hydrochloride is C11H18ClN5O2S.
What is the molecular weight of Caffeine, 8-((3-aminopropyl)thio)-, hydrochloride?
The molecular weight of Caffeine, 8-((3-aminopropyl)thio)-, hydrochloride is 319.09 g/mol.
Where can I buy Caffeine, 8-((3-aminopropyl)thio)-, hydrochloride?
You can request a quote for Caffeine, 8-((3-aminopropyl)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-((3-aminopropyl)thio)-, hydrochloride?
Yes, KEHONG BIO provides custom synthesis services for Caffeine, 8-((3-aminopropyl)thio)-, hydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.