Ethyl coumalate
TL;DR: Ethyl coumalate (CAS 5942-96-1) is a chemical compound with molecular formula C8H8O4 and molecular weight 168.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 6-oxopyran-3-carboxylate
Also Known As: Ethyl coumalate, ethyl 2-oxo-2H-pyran-5-carboxylate, Coumalic acid, ethyl ester, ethyl 6-oxopyran-3-carboxylate, Coumalic acid ethyl ester [MI]
| Molecular Formula | C8H8O4 |
|---|---|
| Molecular Weight | 168.04 g/mol |
| LogP | 0.7 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 168.04225 |
| Heavy Atoms | 12 |
| Complexity | 262.0 |
Chemical Identifiers
| CAS Number | 5942-96-1 |
|---|---|
| SMILES | CCOC(=O)C1=COC(=O)C=C1 |
| InChIKey | HXIHISRWARGVBG-UHFFFAOYSA-N |
Product Overview
Ethyl coumalate (CAS 5942-96-1), with molecular formula C8H8O4 and molecular weight 168.04 g/mol. IUPAC: ethyl 6-oxopyran-3-carboxylate.
Chemical Property Profile of Ethyl coumalate
Property Insights of Ethyl coumalate
The XLogP value of 0.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl coumalate. With a topological polar surface area (TPSA) of 52.6 Ų, Ethyl coumalate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl coumalate has 0 hydrogen bond donor(s) and 4 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 coumalate?
The CAS number of Ethyl coumalate is 5942-96-1.
What is the molecular formula of Ethyl coumalate?
The molecular formula of Ethyl coumalate is C8H8O4.
What is the molecular weight of Ethyl coumalate?
The molecular weight of Ethyl coumalate is 168.04 g/mol.
Where can I buy Ethyl coumalate?
You can request a quote for Ethyl coumalate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl coumalate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl coumalate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.