7-Acetoxycoumarin-3-carboxylic acid
TL;DR: 7-Acetoxycoumarin-3-carboxylic acid (CAS 81017-23-4) is a chemical compound with molecular formula C12H8O6 and molecular weight 248.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7-acetyloxy-2-oxochromene-3-carboxylic acid
Also Known As: 3-Carboxyumbelliferyl acetate, 7-Acetoxycoumarin-3-carboxylic acid, 7-acetyloxy-2-oxochromene-3-carboxylic acid, 3-CARBOXYUMBELLIFERYLACETATE, 2H-1-Benzopyran-3-carboxylic acid
| Molecular Formula | C12H8O6 |
|---|---|
| Molecular Weight | 248.03 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 89.9 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 248.03209 |
| Heavy Atoms | 18 |
| Complexity | 424.0 |
Chemical Identifiers
| CAS Number | 81017-23-4 |
|---|---|
| SMILES | CC(=O)OC1=CC2=C(C=C1)C=C(C(=O)O2)C(=O)O |
| InChIKey | JPSXXVSPZSKYBA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
7-Acetoxycoumarin-3-carboxylic acid (CAS 81017-23-4), with molecular formula C12H8O6 and molecular weight 248.03 g/mol. IUPAC: 7-acetyloxy-2-oxochromene-3-carboxylic acid.
Chemical Property Profile of 7-Acetoxycoumarin-3-carboxylic acid
Property Insights of 7-Acetoxycoumarin-3-carboxylic acid
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 7-Acetoxycoumarin-3-carboxylic acid. The TPSA of 89.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 7-Acetoxycoumarin-3-carboxylic acid. Following Lipinski's Rule of Five, 7-Acetoxycoumarin-3-carboxylic acid has 1 hydrogen bond donor(s) and 6 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 7-Acetoxycoumarin-3-carboxylic acid?
The CAS number of 7-Acetoxycoumarin-3-carboxylic acid is 81017-23-4.
What is the molecular formula of 7-Acetoxycoumarin-3-carboxylic acid?
The molecular formula of 7-Acetoxycoumarin-3-carboxylic acid is C12H8O6.
What is the molecular weight of 7-Acetoxycoumarin-3-carboxylic acid?
The molecular weight of 7-Acetoxycoumarin-3-carboxylic acid is 248.03 g/mol.
Where can I buy 7-Acetoxycoumarin-3-carboxylic acid?
You can request a quote for 7-Acetoxycoumarin-3-carboxylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 7-Acetoxycoumarin-3-carboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for 7-Acetoxycoumarin-3-carboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.