Ethyl 3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoate
TL;DR: Ethyl 3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoate (CAS 81590-30-9) is a chemical compound with molecular formula C12H12O5 and molecular weight 236.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-(1,3-benzodioxol-5-yl)-3-oxopropanoate
Also Known As: Ethyl 3-(benzo[d][1,3]dioxol-5-yl)-3-oxopropanoate, Bromomethylacetate, zlchem 1018, EsterZLD0484, 3-benzo[1,3]dioxol-5-yl-3-oxo-propionic acid ethyl ester
| Molecular Formula | C12H12O5 |
|---|---|
| Molecular Weight | 236.07 g/mol |
| LogP | 1.5512 |
| Topological Polar Surface Area | 61.83 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 236.06847 |
| Heavy Atoms | 17 |
| Complexity | 452.20926 |
Chemical Identifiers
| CAS Number | 81590-30-9 |
|---|---|
| SMILES | CCOC(=O)CC(=O)C1=CC2=C(C=C1)OCO2 |
Product Overview
Ethyl 3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoate (CAS 81590-30-9), with molecular formula C12H12O5 and molecular weight 236.07 g/mol. IUPAC: ethyl 3-(1,3-benzodioxol-5-yl)-3-oxopropanoate.
Chemical Property Profile of Ethyl 3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoate
Property Insights of Ethyl 3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoate
The XLogP value of 1.5512 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoate. The TPSA of 61.83 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoate. Following Lipinski's Rule of Five, Ethyl 3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoate 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 Ethyl 3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoate?
The CAS number of Ethyl 3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoate is 81590-30-9.
What is the molecular formula of Ethyl 3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoate?
The molecular formula of Ethyl 3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoate is C12H12O5.
What is the molecular weight of Ethyl 3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoate?
The molecular weight of Ethyl 3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoate is 236.07 g/mol.
Where can I buy Ethyl 3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoate?
You can request a quote for Ethyl 3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.