Ethyl 2-benzoylacetoacetate
TL;DR: Ethyl 2-benzoylacetoacetate (CAS 569-37-9) is a chemical compound with molecular formula C13H14O4 and molecular weight 234.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-benzoyl-3-oxobutanoate
Also Known As: Ethyl 2-benzoylacetoacetate, ethyl 2-benzoyl-3-oxobutanoate, 2-benzoylacetoacetic acid ethyl ester, ethyl 3-oxo-2-benzoylbutanoate, 2-benzoyl-3-oxobutanoic acid ethyl ester
| Molecular Formula | C13H14O4 |
|---|---|
| Molecular Weight | 234.09 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 60.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 234.0892 |
| Heavy Atoms | 17 |
| Complexity | 303.0 |
Chemical Identifiers
| CAS Number | 569-37-9 |
|---|---|
| SMILES | CCOC(=O)C(C(=O)C)C(=O)C1=CC=CC=C1 |
| InChIKey | CMJWTVYVMCEPGG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 2-benzoylacetoacetate (CAS 569-37-9), with molecular formula C13H14O4 and molecular weight 234.09 g/mol. IUPAC: ethyl 2-benzoyl-3-oxobutanoate.
Chemical Property Profile of Ethyl 2-benzoylacetoacetate
Property Insights of Ethyl 2-benzoylacetoacetate
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 2-benzoylacetoacetate. The TPSA of 60.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 2-benzoylacetoacetate. Following Lipinski's Rule of Five, Ethyl 2-benzoylacetoacetate 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 Ethyl 2-benzoylacetoacetate?
The CAS number of Ethyl 2-benzoylacetoacetate is 569-37-9.
What is the molecular formula of Ethyl 2-benzoylacetoacetate?
The molecular formula of Ethyl 2-benzoylacetoacetate is C13H14O4.
What is the molecular weight of Ethyl 2-benzoylacetoacetate?
The molecular weight of Ethyl 2-benzoylacetoacetate is 234.09 g/mol.
Where can I buy Ethyl 2-benzoylacetoacetate?
You can request a quote for Ethyl 2-benzoylacetoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 2-benzoylacetoacetate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2-benzoylacetoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.