Benzyl 6-oxopyran-3-carboxylate
TL;DR: Benzyl 6-oxopyran-3-carboxylate (CAS 61752-10-1) is a chemical compound with molecular formula C13H10O4 and molecular weight 230.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzyl 6-oxopyran-3-carboxylate
Also Known As: benzyl coumalate, benzyl 6-oxopyran-3-carboxylate, benzyl 2-oxo-2H-pyran-5-carboxylate, benzyl 6-oxo-6H-pyran-3-carboxylate
| Molecular Formula | C13H10O4 |
|---|---|
| Molecular Weight | 230.06 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 230.0579 |
| Heavy Atoms | 17 |
| Complexity | 362.0 |
Chemical Identifiers
| CAS Number | 61752-10-1 |
|---|---|
| SMILES | C1=CC=C(C=C1)COC(=O)C2=COC(=O)C=C2 |
| InChIKey | VMJBTCOZXQSHLC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzyl 6-oxopyran-3-carboxylate (CAS 61752-10-1), with molecular formula C13H10O4 and molecular weight 230.06 g/mol. IUPAC: benzyl 6-oxopyran-3-carboxylate.
Chemical Property Profile of Benzyl 6-oxopyran-3-carboxylate
Property Insights of Benzyl 6-oxopyran-3-carboxylate
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzyl 6-oxopyran-3-carboxylate. With a topological polar surface area (TPSA) of 52.6 Ų, Benzyl 6-oxopyran-3-carboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzyl 6-oxopyran-3-carboxylate 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 Benzyl 6-oxopyran-3-carboxylate?
The CAS number of Benzyl 6-oxopyran-3-carboxylate is 61752-10-1.
What is the molecular formula of Benzyl 6-oxopyran-3-carboxylate?
The molecular formula of Benzyl 6-oxopyran-3-carboxylate is C13H10O4.
What is the molecular weight of Benzyl 6-oxopyran-3-carboxylate?
The molecular weight of Benzyl 6-oxopyran-3-carboxylate is 230.06 g/mol.
Where can I buy Benzyl 6-oxopyran-3-carboxylate?
You can request a quote for Benzyl 6-oxopyran-3-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzyl 6-oxopyran-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for Benzyl 6-oxopyran-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.