Ethyl 4-(3-oxobut-1-enylamino)benzoate
TL;DR: Ethyl 4-(3-oxobut-1-enylamino)benzoate (CAS 4788-77-6) is a chemical compound with molecular formula C13H15NO3 and molecular weight 233.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-(3-oxobut-1-enylamino)benzoate
Also Known As: NCIOpen2_005390, ethyl 4-(3-oxobut-1-enylamino)benzoate, Benzoicacid, 4-[(3-oxo-1-buten-1-yl)amino]-, ethyl ester
| Molecular Formula | C13H15NO3 |
|---|---|
| Molecular Weight | 233.11 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 55.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 233.1052 |
| Heavy Atoms | 17 |
| Complexity | 291.0 |
Chemical Identifiers
| CAS Number | 4788-77-6 |
|---|---|
| SMILES | CCOC(=O)C1=CC=C(C=C1)NC=CC(=O)C |
| InChIKey | OKHRVOXXMHDKHK-UHFFFAOYSA-N |
Product Overview
Ethyl 4-(3-oxobut-1-enylamino)benzoate (CAS 4788-77-6), with molecular formula C13H15NO3 and molecular weight 233.11 g/mol. IUPAC: ethyl 4-(3-oxobut-1-enylamino)benzoate.
Chemical Property Profile of Ethyl 4-(3-oxobut-1-enylamino)benzoate
Property Insights of Ethyl 4-(3-oxobut-1-enylamino)benzoate
The XLogP value of 3.2 indicates that Ethyl 4-(3-oxobut-1-enylamino)benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 55.4 Ų, Ethyl 4-(3-oxobut-1-enylamino)benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 4-(3-oxobut-1-enylamino)benzoate has 1 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 4-(3-oxobut-1-enylamino)benzoate?
The CAS number of Ethyl 4-(3-oxobut-1-enylamino)benzoate is 4788-77-6.
What is the molecular formula of Ethyl 4-(3-oxobut-1-enylamino)benzoate?
The molecular formula of Ethyl 4-(3-oxobut-1-enylamino)benzoate is C13H15NO3.
What is the molecular weight of Ethyl 4-(3-oxobut-1-enylamino)benzoate?
The molecular weight of Ethyl 4-(3-oxobut-1-enylamino)benzoate is 233.11 g/mol.
Where can I buy Ethyl 4-(3-oxobut-1-enylamino)benzoate?
You can request a quote for Ethyl 4-(3-oxobut-1-enylamino)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-(3-oxobut-1-enylamino)benzoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 4-(3-oxobut-1-enylamino)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.