3-Acetylcoumarin
TL;DR: 3-Acetylcoumarin (CAS 3949-36-8) is a chemical compound with molecular formula C11H8O3 and molecular weight 188.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-acetylchromen-2-one
Also Known As: 3-Acetylcoumarin, 3-Acetyl-2H-chromen-2-one, 3-acetylchromen-2-one, Coumarin, 3-acetyl-, 3-acetyl coumarin
| Molecular Formula | C11H8O3 |
|---|---|
| Molecular Weight | 188.05 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 188.04735 |
| Heavy Atoms | 14 |
| Complexity | 304.0 |
Chemical Identifiers
| CAS Number | 3949-36-8 |
|---|---|
| SMILES | CC(=O)C1=CC2=CC=CC=C2OC1=O |
| InChIKey | CSPIFKKOBWYOEX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 11 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Acetylcoumarin (CAS 3949-36-8), with molecular formula C11H8O3 and molecular weight 188.05 g/mol. IUPAC: 3-acetylchromen-2-one.
Chemical Property Profile of 3-Acetylcoumarin
Property Insights of 3-Acetylcoumarin
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Acetylcoumarin. With a topological polar surface area (TPSA) of 43.4 Ų, 3-Acetylcoumarin exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Acetylcoumarin has 0 hydrogen bond donor(s) and 3 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 3-Acetylcoumarin?
The CAS number of 3-Acetylcoumarin is 3949-36-8.
What is the molecular formula of 3-Acetylcoumarin?
The molecular formula of 3-Acetylcoumarin is C11H8O3.
What is the molecular weight of 3-Acetylcoumarin?
The molecular weight of 3-Acetylcoumarin is 188.05 g/mol.
Where can I buy 3-Acetylcoumarin?
You can request a quote for 3-Acetylcoumarin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Acetylcoumarin?
Yes, KEHONG BIO provides custom synthesis services for 3-Acetylcoumarin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.