8J-045
TL;DR: 8J-045 (CAS 339099-91-1) is a chemical compound with molecular formula C18H12ClF3N2O4 and molecular weight 412.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-oxo-1H-quinoline-3-carboxylate
Also Known As: 8J-045, ethyl 6-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-4-hydroxyquinoline-3-carboxylate, Ethyl 6-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy-4-oxo-1H-quinoline-3-carboxylate, ethyl 6-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}-4-hydroxy-3-quinolinecarboxylate, ethyl 6-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-4-oxo-1H-quinoline-3-carboxylate
| Molecular Formula | C18H12ClF3N2O4 |
|---|---|
| Molecular Weight | 412.04 g/mol |
| LogP | 4.5643 |
| Topological Polar Surface Area | 81.28 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 412.04376 |
| Heavy Atoms | 28 |
| Complexity | 1112.1615 |
Chemical Identifiers
| CAS Number | 339099-91-1 |
|---|---|
| SMILES | CCOC(=O)C1=CNC2=C(C1=O)C=C(C=C2)OC3=C(C=C(C=N3)C(F)(F)F)Cl |
Product Overview
8J-045 (CAS 339099-91-1), with molecular formula C18H12ClF3N2O4 and molecular weight 412.04 g/mol. IUPAC: ethyl 6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-oxo-1H-quinoline-3-carboxylate.
Chemical Property Profile of 8J-045
Property Insights of 8J-045
The XLogP value of 4.5643 indicates that 8J-045 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 81.28 Ų falls within the moderate polarity range, balancing permeability and solubility for 8J-045. Following Lipinski's Rule of Five, 8J-045 has 1 hydrogen bond donor(s) and 5 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 8J-045?
The CAS number of 8J-045 is 339099-91-1.
What is the molecular formula of 8J-045?
The molecular formula of 8J-045 is C18H12ClF3N2O4.
What is the molecular weight of 8J-045?
The molecular weight of 8J-045 is 412.04 g/mol.
Where can I buy 8J-045?
You can request a quote for 8J-045 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 8J-045?
Yes, KEHONG BIO provides custom synthesis services for 8J-045 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.