Coumarin 314
TL;DR: Coumarin 314 (CAS 55804-66-5) is a chemical compound with molecular formula C18H19NO4 and molecular weight 313.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate
Also Known As: Coumarin 314, Coumarin 504, Coumarine 314, ethyl oxo[?]carboxylate, COUMARIN314
| Molecular Formula | C18H19NO4 |
|---|---|
| Molecular Weight | 313.13 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 55.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 313.1314 |
| Heavy Atoms | 23 |
| Complexity | 543.0 |
Chemical Identifiers
| CAS Number | 55804-66-5 |
|---|---|
| SMILES | CCOC(=O)C1=CC2=CC3=C4C(=C2OC1=O)CCCN4CCC3 |
| InChIKey | VMJKUPWQKZFFCX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 14 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Coumarin 314 (CAS 55804-66-5), with molecular formula C18H19NO4 and molecular weight 313.13 g/mol. IUPAC: ethyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate.
Chemical Property Profile of Coumarin 314
Property Insights of Coumarin 314
The XLogP value of 3.2 indicates that Coumarin 314 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 55.8 Ų, Coumarin 314 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Coumarin 314 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 Coumarin 314?
The CAS number of Coumarin 314 is 55804-66-5.
What is the molecular formula of Coumarin 314?
The molecular formula of Coumarin 314 is C18H19NO4.
What is the molecular weight of Coumarin 314?
The molecular weight of Coumarin 314 is 313.13 g/mol.
Where can I buy Coumarin 314?
You can request a quote for Coumarin 314 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Coumarin 314?
Yes, KEHONG BIO provides custom synthesis services for Coumarin 314 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.