9J-041
TL;DR: 9J-041 (CAS 339111-79-4) is a chemical compound with molecular formula C20H18ClF3N2O5 and molecular weight 458.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]propanedioate
Also Known As: 9J-041, diethyl 2-[(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}anilino)methylene]malonate, diethyl 2-[[2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyanilino]methylidene]propanedioate, 1,3-diethyl 2-{[(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)amino]methylidene}propanedioate, 1,3-diethyl2-{[(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)amino]methylidene}propanedioate
| Molecular Formula | C20H18ClF3N2O5 |
|---|---|
| Molecular Weight | 458.09 g/mol |
| LogP | 4.9681 |
| Topological Polar Surface Area | 86.75 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 8 |
| Exact Mass | 458.08563 |
| Heavy Atoms | 31 |
| Complexity | 959.52795 |
Chemical Identifiers
| CAS Number | 339111-79-4 |
|---|---|
| SMILES | CCOC(=O)C(=CNC1=CC=CC=C1OC2=C(C=C(C=N2)C(F)(F)F)Cl)C(=O)OCC |
Product Overview
9J-041 (CAS 339111-79-4), with molecular formula C20H18ClF3N2O5 and molecular weight 458.09 g/mol. IUPAC: diethyl 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]propanedioate.
Chemical Property Profile of 9J-041
Property Insights of 9J-041
The XLogP value of 4.9681 indicates that 9J-041 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 86.75 Ų falls within the moderate polarity range, balancing permeability and solubility for 9J-041. Following Lipinski's Rule of Five, 9J-041 has 1 hydrogen bond donor(s) and 7 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 9J-041?
The CAS number of 9J-041 is 339111-79-4.
What is the molecular formula of 9J-041?
The molecular formula of 9J-041 is C20H18ClF3N2O5.
What is the molecular weight of 9J-041?
The molecular weight of 9J-041 is 458.09 g/mol.
Where can I buy 9J-041?
You can request a quote for 9J-041 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 9J-041?
Yes, KEHONG BIO provides custom synthesis services for 9J-041 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.