4-(2-Chloroanilino)-4-oxobut-2-enoic acid
TL;DR: 4-(2-Chloroanilino)-4-oxobut-2-enoic acid (CAS 53616-16-3) is a chemical compound with molecular formula C10H8ClNO3 and molecular weight 225.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(2-chloroanilino)-4-oxobut-2-enoic acid
Also Known As: 4-(2-chloroanilino)-4-oxobut-2-enoic acid, 4-(2-chloroanilino)-4-oxo-but-2-enoic acid, (2E)-4-(2-chloroanilino)-4-oxo-2-butenoic acid, (2E)-4-[(2-chlorophenyl)amino]-4-oxobut-2-enoic acid, 4-[(2-Chlorophenyl)amino]-4-oxo-2-butenoic acid
| Molecular Formula | C10H8ClNO3 |
|---|---|
| Molecular Weight | 225.02 g/mol |
| LogP | 1.0 |
| Topological Polar Surface Area | 66.4 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 225.01927 |
| Heavy Atoms | 15 |
| Complexity | 278.0 |
Chemical Identifiers
| CAS Number | 53616-16-3 |
|---|---|
| SMILES | C1=CC=C(C(=C1)NC(=O)C=CC(=O)O)Cl |
| InChIKey | YZGAQJUBGHWISG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-(2-Chloroanilino)-4-oxobut-2-enoic acid (CAS 53616-16-3), with molecular formula C10H8ClNO3 and molecular weight 225.02 g/mol. IUPAC: 4-(2-chloroanilino)-4-oxobut-2-enoic acid.
Chemical Property Profile of 4-(2-Chloroanilino)-4-oxobut-2-enoic acid
Property Insights of 4-(2-Chloroanilino)-4-oxobut-2-enoic acid
The XLogP value of 1.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(2-Chloroanilino)-4-oxobut-2-enoic acid. The TPSA of 66.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(2-Chloroanilino)-4-oxobut-2-enoic acid. Following Lipinski's Rule of Five, 4-(2-Chloroanilino)-4-oxobut-2-enoic acid has 2 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 4-(2-Chloroanilino)-4-oxobut-2-enoic acid?
The CAS number of 4-(2-Chloroanilino)-4-oxobut-2-enoic acid is 53616-16-3.
What is the molecular formula of 4-(2-Chloroanilino)-4-oxobut-2-enoic acid?
The molecular formula of 4-(2-Chloroanilino)-4-oxobut-2-enoic acid is C10H8ClNO3.
What is the molecular weight of 4-(2-Chloroanilino)-4-oxobut-2-enoic acid?
The molecular weight of 4-(2-Chloroanilino)-4-oxobut-2-enoic acid is 225.02 g/mol.
Where can I buy 4-(2-Chloroanilino)-4-oxobut-2-enoic acid?
You can request a quote for 4-(2-Chloroanilino)-4-oxobut-2-enoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(2-Chloroanilino)-4-oxobut-2-enoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-(2-Chloroanilino)-4-oxobut-2-enoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.