2J-003
TL;DR: 2J-003 (CAS 338770-44-8) is a chemical compound with molecular formula C21H11Cl2F3N2O2 and molecular weight 450.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] 4-chlorobenzoate
Also Known As: 2J-003, 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](cyano)methyl]phenyl 4-chlorobenzenecarboxylate, [4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-cyanomethyl]phenyl] 4-chlorobenzoate, 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl](cyano)methyl}phenyl 4-chlorobenzoate, [4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-cyano-methyl]phenyl] 4-chlorobenzoate
| Molecular Formula | C21H11Cl2F3N2O2 |
|---|---|
| Molecular Weight | 450.01 g/mol |
| LogP | 6.28188 |
| Topological Polar Surface Area | 62.98 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 450.01495 |
| Heavy Atoms | 30 |
| Complexity | 1109.0808 |
Chemical Identifiers
| CAS Number | 338770-44-8 |
|---|---|
| SMILES | C1=CC(=CC=C1C(C#N)C2=C(C=C(C=N2)C(F)(F)F)Cl)OC(=O)C3=CC=C(C=C3)Cl |
Product Overview
2J-003 (CAS 338770-44-8), with molecular formula C21H11Cl2F3N2O2 and molecular weight 450.01 g/mol. IUPAC: [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] 4-chlorobenzoate.
Chemical Property Profile of 2J-003
Property Insights of 2J-003
The XLogP value of 6.28188 indicates that 2J-003 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 62.98 Ų falls within the moderate polarity range, balancing permeability and solubility for 2J-003. Following Lipinski's Rule of Five, 2J-003 has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2J-003?
The CAS number of 2J-003 is 338770-44-8.
What is the molecular formula of 2J-003?
The molecular formula of 2J-003 is C21H11Cl2F3N2O2.
What is the molecular weight of 2J-003?
The molecular weight of 2J-003 is 450.01 g/mol.
Where can I buy 2J-003?
You can request a quote for 2J-003 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2J-003?
Yes, KEHONG BIO provides custom synthesis services for 2J-003 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.