Ethyl 3-oxo-2-(2,4,6-trinitrophenyl)butanoate
TL;DR: Ethyl 3-oxo-2-(2,4,6-trinitrophenyl)butanoate (CAS 15010-19-2) is a chemical compound with molecular formula C12H11N3O9 and molecular weight 341.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-oxo-2-(2,4,6-trinitrophenyl)butanoate
Also Known As: Ethyl 3-oxo-2-(2,4,6-trinitrophenyl)butanoate, ethyl alpha-(2,4,6-trinitrophenyl)acetoacetate, Ethyl 3-oxo-2-(2,4,6-trinitrophenyl)butanoate #, 2-(2,4,6-Trinitrophenyl)-3-oxobutanoic acid,ethyl ester
| Molecular Formula | C12H11N3O9 |
|---|---|
| Molecular Weight | 341.05 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 181.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 5 |
| Exact Mass | 341.04953 |
| Heavy Atoms | 24 |
| Complexity | 523.0 |
Chemical Identifiers
| CAS Number | 15010-19-2 |
|---|---|
| SMILES | CCOC(=O)C(C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C(=O)C |
| InChIKey | ZYPDZGOWGABSAE-UHFFFAOYSA-N |
Product Overview
Ethyl 3-oxo-2-(2,4,6-trinitrophenyl)butanoate (CAS 15010-19-2), with molecular formula C12H11N3O9 and molecular weight 341.05 g/mol. IUPAC: ethyl 3-oxo-2-(2,4,6-trinitrophenyl)butanoate.
Chemical Property Profile of Ethyl 3-oxo-2-(2,4,6-trinitrophenyl)butanoate
Property Insights of Ethyl 3-oxo-2-(2,4,6-trinitrophenyl)butanoate
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 3-oxo-2-(2,4,6-trinitrophenyl)butanoate. The TPSA of 181.0 Ų indicates high polarity, suggesting Ethyl 3-oxo-2-(2,4,6-trinitrophenyl)butanoate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Ethyl 3-oxo-2-(2,4,6-trinitrophenyl)butanoate has 0 hydrogen bond donor(s) and 9 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-oxo-2-(2,4,6-trinitrophenyl)butanoate?
The CAS number of Ethyl 3-oxo-2-(2,4,6-trinitrophenyl)butanoate is 15010-19-2.
What is the molecular formula of Ethyl 3-oxo-2-(2,4,6-trinitrophenyl)butanoate?
The molecular formula of Ethyl 3-oxo-2-(2,4,6-trinitrophenyl)butanoate is C12H11N3O9.
What is the molecular weight of Ethyl 3-oxo-2-(2,4,6-trinitrophenyl)butanoate?
The molecular weight of Ethyl 3-oxo-2-(2,4,6-trinitrophenyl)butanoate is 341.05 g/mol.
Where can I buy Ethyl 3-oxo-2-(2,4,6-trinitrophenyl)butanoate?
You can request a quote for Ethyl 3-oxo-2-(2,4,6-trinitrophenyl)butanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 3-oxo-2-(2,4,6-trinitrophenyl)butanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 3-oxo-2-(2,4,6-trinitrophenyl)butanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.