3W-0845
TL;DR: 3W-0845 (CAS 865658-96-4) is a chemical compound with molecular formula C22H15F3N4O4 and molecular weight 456.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 4-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]quinoline-2,3-dicarboxylate
Also Known As: 3W-0845, Dimethyl 4-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]quinoline-2,3-dicarboxylate, dimethyl 4-{1-[4-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-4-yl}-2,3-quinolinedicarboxylate, 2,3-dimethyl 4-{1-[4-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-4-yl}quinoline-2,3-dicarboxylate, 2,3-dimethyl 4-{1-[4-(trifluoromethyl)phenyl]-1,2,3-triazol-4-yl}quinoline-2,3-dicarboxylate
| Molecular Formula | C22H15F3N4O4 |
|---|---|
| Molecular Weight | 456.10 g/mol |
| LogP | 4.0745 |
| Topological Polar Surface Area | 96.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 456.10455 |
| Heavy Atoms | 33 |
| Complexity | 1364.5763 |
Chemical Identifiers
| CAS Number | 865658-96-4 |
|---|---|
| SMILES | COC(=O)C1=C(C2=CC=CC=C2N=C1C(=O)OC)C3=CN(N=N3)C4=CC=C(C=C4)C(F)(F)F |
Product Overview
3W-0845 (CAS 865658-96-4), with molecular formula C22H15F3N4O4 and molecular weight 456.10 g/mol. IUPAC: dimethyl 4-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]quinoline-2,3-dicarboxylate.
Chemical Property Profile of 3W-0845
Property Insights of 3W-0845
The XLogP value of 4.0745 indicates that 3W-0845 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 96.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 3W-0845. Following Lipinski's Rule of Five, 3W-0845 has 0 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 3W-0845?
The CAS number of 3W-0845 is 865658-96-4.
What is the molecular formula of 3W-0845?
The molecular formula of 3W-0845 is C22H15F3N4O4.
What is the molecular weight of 3W-0845?
The molecular weight of 3W-0845 is 456.10 g/mol.
Where can I buy 3W-0845?
You can request a quote for 3W-0845 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3W-0845?
Yes, KEHONG BIO provides custom synthesis services for 3W-0845 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.