Benzenepropanoic acid, 4-nitro-beta-oxo-, ethyl ester
TL;DR: Benzenepropanoic acid, 4-nitro-beta-oxo-, ethyl ester (CAS 838-57-3) is a chemical compound with molecular formula C11H11NO5 and molecular weight 237.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-(4-nitrophenyl)-3-oxopropanoate
Also Known As: Ethyl 4-nitrobenzoylacetate, ethyl 3-(4-nitrophenyl)-3-oxopropanoate, Ethyl (p-nitrobenzoyl)acetate, ethyl 3-oxo-3-(4-nitrophenyl)propanoate, Ethyl (4-nitrobenzoyl)acetate
| Molecular Formula | C11H11NO5 |
|---|---|
| Molecular Weight | 237.06 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 89.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 237.06372 |
| Heavy Atoms | 17 |
| Complexity | 301.0 |
Chemical Identifiers
| CAS Number | 838-57-3 |
|---|---|
| SMILES | CCOC(=O)CC(=O)C1=CC=C(C=C1)[N+](=O)[O-] |
| InChIKey | NGRXSVFCLHVGKU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 11 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzenepropanoic acid, 4-nitro-beta-oxo-, ethyl ester (CAS 838-57-3), with molecular formula C11H11NO5 and molecular weight 237.06 g/mol. IUPAC: ethyl 3-(4-nitrophenyl)-3-oxopropanoate.
Chemical Property Profile of Benzenepropanoic acid, 4-nitro-beta-oxo-, ethyl ester
Property Insights of Benzenepropanoic acid, 4-nitro-beta-oxo-, ethyl ester
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzenepropanoic acid, 4-nitro-beta-oxo-, ethyl ester. The TPSA of 89.2 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzenepropanoic acid, 4-nitro-beta-oxo-, ethyl ester. Following Lipinski's Rule of Five, Benzenepropanoic acid, 4-nitro-beta-oxo-, ethyl ester 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 Benzenepropanoic acid, 4-nitro-beta-oxo-, ethyl ester?
The CAS number of Benzenepropanoic acid, 4-nitro-beta-oxo-, ethyl ester is 838-57-3.
What is the molecular formula of Benzenepropanoic acid, 4-nitro-beta-oxo-, ethyl ester?
The molecular formula of Benzenepropanoic acid, 4-nitro-beta-oxo-, ethyl ester is C11H11NO5.
What is the molecular weight of Benzenepropanoic acid, 4-nitro-beta-oxo-, ethyl ester?
The molecular weight of Benzenepropanoic acid, 4-nitro-beta-oxo-, ethyl ester is 237.06 g/mol.
Where can I buy Benzenepropanoic acid, 4-nitro-beta-oxo-, ethyl ester?
You can request a quote for Benzenepropanoic acid, 4-nitro-beta-oxo-, ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzenepropanoic acid, 4-nitro-beta-oxo-, ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzenepropanoic acid, 4-nitro-beta-oxo-, ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.