Methyl coumalate
TL;DR: Methyl coumalate (CAS 6018-41-3) is a chemical compound with molecular formula C7H6O4 and molecular weight 154.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 6-oxopyran-3-carboxylate
Also Known As: Methyl coumalate, Methyl 2-oxo-2H-pyran-5-carboxylate, Methylcoumalate, methyl coumarate, methyl 6-oxopyran-3-carboxylate
| Molecular Formula | C7H6O4 |
|---|---|
| Molecular Weight | 154.03 g/mol |
| LogP | 0.4 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 154.02661 |
| Heavy Atoms | 11 |
| Complexity | 249.0 |
Chemical Identifiers
| CAS Number | 6018-41-3 |
|---|---|
| SMILES | COC(=O)C1=COC(=O)C=C1 |
| InChIKey | HHWWWZQYHPFCBY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl coumalate (CAS 6018-41-3), with molecular formula C7H6O4 and molecular weight 154.03 g/mol. IUPAC: methyl 6-oxopyran-3-carboxylate.
Chemical Property Profile of Methyl coumalate
Property Insights of Methyl coumalate
The XLogP value of 0.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl coumalate. With a topological polar surface area (TPSA) of 52.6 Ų, Methyl coumalate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 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 Methyl coumalate?
The CAS number of Methyl coumalate is 6018-41-3.
What is the molecular formula of Methyl coumalate?
The molecular formula of Methyl coumalate is C7H6O4.
What is the molecular weight of Methyl coumalate?
The molecular weight of Methyl coumalate is 154.03 g/mol.
Where can I buy Methyl coumalate?
You can request a quote for Methyl coumalate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl coumalate?
Yes, KEHONG BIO provides custom synthesis services for Methyl coumalate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.