4-(3-(2,2,2-trichloro-1-(2-phenoxyacetamido)ethyl)thioureido)benzoic acid
TL;DR: 4-(3-(2,2,2-trichloro-1-(2-phenoxyacetamido)ethyl)thioureido)benzoic acid (CAS 412963-21-4) is a chemical compound with molecular formula C18H16Cl3N3O4S and molecular weight 474.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[[2,2,2-trichloro-1-[(2-phenoxyacetyl)amino]ethyl]carbamothioylamino]benzoic acid
Also Known As: 4-(3-(2,2,2-trichloro-1-(2-phenoxyacetamido)ethyl)thioureido)benzoic acid, 4-[({2,2,2-trichloro-1-[(phenoxyacetyl)amino]ethyl}carbamothioyl)amino]benzoic acid, 4-[[2,2,2-trichloro-1-[(2-phenoxyacetyl)amino]ethyl]carbamothioylamino]benzoic acid, 4-[[2,2,2-trichloro-1-[(2-phenoxyacetyl)amino]ethyl]thiocarbamoylamino]benzoic Acid, 4-{[({2,2,2-trichloro-1-[(phenoxyacetyl)amino]ethyl}amino)carbothioyl]amino}benzoic acid
| Molecular Formula | C18H16Cl3N3O4S |
|---|---|
| Molecular Weight | 474.99 g/mol |
| LogP | 3.5627 |
| Topological Polar Surface Area | 99.69 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 474.9927 |
| Heavy Atoms | 29 |
| Complexity | 860.9051 |
Chemical Identifiers
| CAS Number | 412963-21-4 |
|---|---|
| SMILES | C1=CC=C(C=C1)OCC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=C(C=C2)C(=O)O |
Product Overview
4-(3-(2,2,2-trichloro-1-(2-phenoxyacetamido)ethyl)thioureido)benzoic acid (CAS 412963-21-4), with molecular formula C18H16Cl3N3O4S and molecular weight 474.99 g/mol. IUPAC: 4-[[2,2,2-trichloro-1-[(2-phenoxyacetyl)amino]ethyl]carbamothioylamino]benzoic acid.
Chemical Property Profile of 4-(3-(2,2,2-trichloro-1-(2-phenoxyacetamido)ethyl)thioureido)benzoic acid
Property Insights of 4-(3-(2,2,2-trichloro-1-(2-phenoxyacetamido)ethyl)thioureido)benzoic acid
The XLogP value of 3.5627 indicates that 4-(3-(2,2,2-trichloro-1-(2-phenoxyacetamido)ethyl)thioureido)benzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 99.69 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(3-(2,2,2-trichloro-1-(2-phenoxyacetamido)ethyl)thioureido)benzoic acid. Following Lipinski's Rule of Five, 4-(3-(2,2,2-trichloro-1-(2-phenoxyacetamido)ethyl)thioureido)benzoic acid has 4 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 4-(3-(2,2,2-trichloro-1-(2-phenoxyacetamido)ethyl)thioureido)benzoic acid?
The CAS number of 4-(3-(2,2,2-trichloro-1-(2-phenoxyacetamido)ethyl)thioureido)benzoic acid is 412963-21-4.
What is the molecular formula of 4-(3-(2,2,2-trichloro-1-(2-phenoxyacetamido)ethyl)thioureido)benzoic acid?
The molecular formula of 4-(3-(2,2,2-trichloro-1-(2-phenoxyacetamido)ethyl)thioureido)benzoic acid is C18H16Cl3N3O4S.
What is the molecular weight of 4-(3-(2,2,2-trichloro-1-(2-phenoxyacetamido)ethyl)thioureido)benzoic acid?
The molecular weight of 4-(3-(2,2,2-trichloro-1-(2-phenoxyacetamido)ethyl)thioureido)benzoic acid is 474.99 g/mol.
Where can I buy 4-(3-(2,2,2-trichloro-1-(2-phenoxyacetamido)ethyl)thioureido)benzoic acid?
You can request a quote for 4-(3-(2,2,2-trichloro-1-(2-phenoxyacetamido)ethyl)thioureido)benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(3-(2,2,2-trichloro-1-(2-phenoxyacetamido)ethyl)thioureido)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-(3-(2,2,2-trichloro-1-(2-phenoxyacetamido)ethyl)thioureido)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.