8-((2-chloro-6-fluorobenzyl)thio)-7-(2-ethoxyethyl)-3-methyl-1H-purine-2,6(3H,7H)-dione
TL;DR: 8-((2-chloro-6-fluorobenzyl)thio)-7-(2-ethoxyethyl)-3-methyl-1H-purine-2,6(3H,7H)-dione (CAS 442865-11-4) is a chemical compound with molecular formula C17H18ClFN4O3S and molecular weight 412.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione
Also Known As: 8-((2-chloro-6-fluorobenzyl)thio)-7-(2-ethoxyethyl)-3-methyl-1H-purine-2,6(3H,7H)-dione, AB00383214-04, AB00383214-10, F1191-0139, 8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione
| Molecular Formula | C17H18ClFN4O3S |
|---|---|
| Molecular Weight | 412.08 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 102.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 412.0772 |
| Heavy Atoms | 27 |
| Complexity | 560.0 |
Chemical Identifiers
| CAS Number | 442865-11-4 |
|---|---|
| SMILES | CCOCCN1C2=C(N=C1SCC3=C(C=CC=C3Cl)F)N(C(=O)NC2=O)C |
| InChIKey | SCZGDNTUTBKVNY-UHFFFAOYSA-N |
Product Overview
8-((2-chloro-6-fluorobenzyl)thio)-7-(2-ethoxyethyl)-3-methyl-1H-purine-2,6(3H,7H)-dione (CAS 442865-11-4), with molecular formula C17H18ClFN4O3S and molecular weight 412.08 g/mol. IUPAC: 8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione.
Chemical Property Profile of 8-((2-chloro-6-fluorobenzyl)thio)-7-(2-ethoxyethyl)-3-methyl-1H-purine-2,6(3H,7H)-dione
Property Insights of 8-((2-chloro-6-fluorobenzyl)thio)-7-(2-ethoxyethyl)-3-methyl-1H-purine-2,6(3H,7H)-dione
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 8-((2-chloro-6-fluorobenzyl)thio)-7-(2-ethoxyethyl)-3-methyl-1H-purine-2,6(3H,7H)-dione. The TPSA of 102.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 8-((2-chloro-6-fluorobenzyl)thio)-7-(2-ethoxyethyl)-3-methyl-1H-purine-2,6(3H,7H)-dione. Following Lipinski's Rule of Five, 8-((2-chloro-6-fluorobenzyl)thio)-7-(2-ethoxyethyl)-3-methyl-1H-purine-2,6(3H,7H)-dione has 1 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 8-((2-chloro-6-fluorobenzyl)thio)-7-(2-ethoxyethyl)-3-methyl-1H-purine-2,6(3H,7H)-dione?
The CAS number of 8-((2-chloro-6-fluorobenzyl)thio)-7-(2-ethoxyethyl)-3-methyl-1H-purine-2,6(3H,7H)-dione is 442865-11-4.
What is the molecular formula of 8-((2-chloro-6-fluorobenzyl)thio)-7-(2-ethoxyethyl)-3-methyl-1H-purine-2,6(3H,7H)-dione?
The molecular formula of 8-((2-chloro-6-fluorobenzyl)thio)-7-(2-ethoxyethyl)-3-methyl-1H-purine-2,6(3H,7H)-dione is C17H18ClFN4O3S.
What is the molecular weight of 8-((2-chloro-6-fluorobenzyl)thio)-7-(2-ethoxyethyl)-3-methyl-1H-purine-2,6(3H,7H)-dione?
The molecular weight of 8-((2-chloro-6-fluorobenzyl)thio)-7-(2-ethoxyethyl)-3-methyl-1H-purine-2,6(3H,7H)-dione is 412.08 g/mol.
Where can I buy 8-((2-chloro-6-fluorobenzyl)thio)-7-(2-ethoxyethyl)-3-methyl-1H-purine-2,6(3H,7H)-dione?
You can request a quote for 8-((2-chloro-6-fluorobenzyl)thio)-7-(2-ethoxyethyl)-3-methyl-1H-purine-2,6(3H,7H)-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 8-((2-chloro-6-fluorobenzyl)thio)-7-(2-ethoxyethyl)-3-methyl-1H-purine-2,6(3H,7H)-dione?
Yes, KEHONG BIO provides custom synthesis services for 8-((2-chloro-6-fluorobenzyl)thio)-7-(2-ethoxyethyl)-3-methyl-1H-purine-2,6(3H,7H)-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.