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Ethyl 4-[(1-oxoallyl)amino]benzoate
TL;DR: Ethyl 4-[(1-oxoallyl)amino]benzoate (CAS 14745-58-5) is a chemical compound with molecular formula C12H13NO3 and molecular weight 219.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-(prop-2-enoylamino)benzoate
Also Known As: ethyl 4-(prop-2-enoylamino)benzoate, Ethyl 4-((1-oxoallyl)amino)benzoate, Ethyl 4-acrylamidobenzoate, ethyl 4-(prop-2-enamido)benzoate, ethyl 4-(acryloylamino)benzoate
| Molecular Formula | C12H13NO3 |
|---|---|
| Molecular Weight | 219.09 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 55.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 219.08954 |
| Heavy Atoms | 16 |
| Complexity | 267.0 |
Chemical Identifiers
| CAS Number | 14745-58-5 |
|---|---|
| SMILES | CCOC(=O)C1=CC=C(C=C1)NC(=O)C=C |
| InChIKey | WPLURKJQMNROKG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 4-[(1-oxoallyl)amino]benzoate (CAS 14745-58-5), with molecular formula C12H13NO3 and molecular weight 219.09 g/mol. IUPAC: ethyl 4-(prop-2-enoylamino)benzoate.
Chemical Property Profile of Ethyl 4-[(1-oxoallyl)amino]benzoate
Property Insights of Ethyl 4-[(1-oxoallyl)amino]benzoate
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 4-[(1-oxoallyl)amino]benzoate. With a topological polar surface area (TPSA) of 55.4 Ų, Ethyl 4-[(1-oxoallyl)amino]benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 4-[(1-oxoallyl)amino]benzoate has 1 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 Ethyl 4-[(1-oxoallyl)amino]benzoate?
The CAS number of Ethyl 4-[(1-oxoallyl)amino]benzoate is 14745-58-5.
What is the molecular formula of Ethyl 4-[(1-oxoallyl)amino]benzoate?
The molecular formula of Ethyl 4-[(1-oxoallyl)amino]benzoate is C12H13NO3.
What is the molecular weight of Ethyl 4-[(1-oxoallyl)amino]benzoate?
The molecular weight of Ethyl 4-[(1-oxoallyl)amino]benzoate is 219.09 g/mol.
Where can I buy Ethyl 4-[(1-oxoallyl)amino]benzoate?
You can request a quote for Ethyl 4-[(1-oxoallyl)amino]benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 4-[(1-oxoallyl)amino]benzoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 4-[(1-oxoallyl)amino]benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.