Ethyl 6-chloro-2-(methylsulfanyl)pyrimidine-4-carboxylate
TL;DR: Ethyl 6-chloro-2-(methylsulfanyl)pyrimidine-4-carboxylate (CAS 6961-66-6) is a chemical compound with molecular formula C8H9ClN2O2S and molecular weight 232.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 6-chloro-2-methylsulfanylpyrimidine-4-carboxylate
Also Known As: ethyl 6-chloro-2-(methylsulfanyl)pyrimidine-4-carboxylate, Ethyl 6-chloro-2-(methylthio)pyrimidine-4-carboxylate, ethyl 6-chloro-2-methylsulfanylpyrimidine-4-carboxylate
| Molecular Formula | C8H9ClN2O2S |
|---|---|
| Molecular Weight | 232.01 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 77.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 232.00732 |
| Heavy Atoms | 14 |
| Complexity | 206.0 |
Chemical Identifiers
| CAS Number | 6961-66-6 |
|---|---|
| SMILES | CCOC(=O)C1=CC(=NC(=N1)SC)Cl |
| InChIKey | QXACMWWXHUOJFI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 6-chloro-2-(methylsulfanyl)pyrimidine-4-carboxylate (CAS 6961-66-6), with molecular formula C8H9ClN2O2S and molecular weight 232.01 g/mol. IUPAC: ethyl 6-chloro-2-methylsulfanylpyrimidine-4-carboxylate.
Chemical Property Profile of Ethyl 6-chloro-2-(methylsulfanyl)pyrimidine-4-carboxylate
Property Insights of Ethyl 6-chloro-2-(methylsulfanyl)pyrimidine-4-carboxylate
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 6-chloro-2-(methylsulfanyl)pyrimidine-4-carboxylate. The TPSA of 77.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 6-chloro-2-(methylsulfanyl)pyrimidine-4-carboxylate. Following Lipinski's Rule of Five, Ethyl 6-chloro-2-(methylsulfanyl)pyrimidine-4-carboxylate has 0 hydrogen bond donor(s) and 5 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 Ethyl 6-chloro-2-(methylsulfanyl)pyrimidine-4-carboxylate?
The CAS number of Ethyl 6-chloro-2-(methylsulfanyl)pyrimidine-4-carboxylate is 6961-66-6.
What is the molecular formula of Ethyl 6-chloro-2-(methylsulfanyl)pyrimidine-4-carboxylate?
The molecular formula of Ethyl 6-chloro-2-(methylsulfanyl)pyrimidine-4-carboxylate is C8H9ClN2O2S.
What is the molecular weight of Ethyl 6-chloro-2-(methylsulfanyl)pyrimidine-4-carboxylate?
The molecular weight of Ethyl 6-chloro-2-(methylsulfanyl)pyrimidine-4-carboxylate is 232.01 g/mol.
Where can I buy Ethyl 6-chloro-2-(methylsulfanyl)pyrimidine-4-carboxylate?
You can request a quote for Ethyl 6-chloro-2-(methylsulfanyl)pyrimidine-4-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 6-chloro-2-(methylsulfanyl)pyrimidine-4-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 6-chloro-2-(methylsulfanyl)pyrimidine-4-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.