Methyl 3-chloro-2-hydroxy-4-oxo-4-(4-toluidino)-2-(trifluoromethyl)butanoate
TL;DR: Methyl 3-chloro-2-hydroxy-4-oxo-4-(4-toluidino)-2-(trifluoromethyl)butanoate (CAS 404848-44-8) is a chemical compound with molecular formula C13H13ClF3NO4 and molecular weight 339.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-chloro-2-hydroxy-4-(4-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate
Also Known As: methyl 3-chloro-2-hydroxy-4-oxo-4-(4-toluidino)-2-(trifluoromethyl)butanoate, methyl 3-chloro-2-hydroxy-4-(4-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate, methyl 3-chloro-2-hydroxy-4-[(4-methylphenyl)amino]-4-oxo-2-(trifluoromethyl)butanoate, methyl 3-chloro-2-hydroxy-4-oxo-4-(p-tolylamino)-2-(trifluoromethyl)butanoate
| Molecular Formula | C13H13ClF3NO4 |
|---|---|
| Molecular Weight | 339.05 g/mol |
| LogP | 2.00732 |
| Topological Polar Surface Area | 75.63 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 339.04852 |
| Heavy Atoms | 22 |
| Complexity | 561.3988 |
Chemical Identifiers
| CAS Number | 404848-44-8 |
|---|---|
| SMILES | CC1=CC=C(C=C1)NC(=O)C(C(C(=O)OC)(C(F)(F)F)O)Cl |
Product Overview
Methyl 3-chloro-2-hydroxy-4-oxo-4-(4-toluidino)-2-(trifluoromethyl)butanoate (CAS 404848-44-8), with molecular formula C13H13ClF3NO4 and molecular weight 339.05 g/mol. IUPAC: methyl 3-chloro-2-hydroxy-4-(4-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate.
Chemical Property Profile of Methyl 3-chloro-2-hydroxy-4-oxo-4-(4-toluidino)-2-(trifluoromethyl)butanoate
Property Insights of Methyl 3-chloro-2-hydroxy-4-oxo-4-(4-toluidino)-2-(trifluoromethyl)butanoate
The XLogP value of 2.00732 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3-chloro-2-hydroxy-4-oxo-4-(4-toluidino)-2-(trifluoromethyl)butanoate. The TPSA of 75.63 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 3-chloro-2-hydroxy-4-oxo-4-(4-toluidino)-2-(trifluoromethyl)butanoate. Following Lipinski's Rule of Five, Methyl 3-chloro-2-hydroxy-4-oxo-4-(4-toluidino)-2-(trifluoromethyl)butanoate has 2 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 Methyl 3-chloro-2-hydroxy-4-oxo-4-(4-toluidino)-2-(trifluoromethyl)butanoate?
The CAS number of Methyl 3-chloro-2-hydroxy-4-oxo-4-(4-toluidino)-2-(trifluoromethyl)butanoate is 404848-44-8.
What is the molecular formula of Methyl 3-chloro-2-hydroxy-4-oxo-4-(4-toluidino)-2-(trifluoromethyl)butanoate?
The molecular formula of Methyl 3-chloro-2-hydroxy-4-oxo-4-(4-toluidino)-2-(trifluoromethyl)butanoate is C13H13ClF3NO4.
What is the molecular weight of Methyl 3-chloro-2-hydroxy-4-oxo-4-(4-toluidino)-2-(trifluoromethyl)butanoate?
The molecular weight of Methyl 3-chloro-2-hydroxy-4-oxo-4-(4-toluidino)-2-(trifluoromethyl)butanoate is 339.05 g/mol.
Where can I buy Methyl 3-chloro-2-hydroxy-4-oxo-4-(4-toluidino)-2-(trifluoromethyl)butanoate?
You can request a quote for Methyl 3-chloro-2-hydroxy-4-oxo-4-(4-toluidino)-2-(trifluoromethyl)butanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3-chloro-2-hydroxy-4-oxo-4-(4-toluidino)-2-(trifluoromethyl)butanoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3-chloro-2-hydroxy-4-oxo-4-(4-toluidino)-2-(trifluoromethyl)butanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.