![O-{2-[(2-chloro-6-fluorobenzyl)thio]-5,6-dimethylpyrimidin-4-yl} O,O-diethyl phosphothioate structure](/static/products/6802/680214-45-3.webp)
O-{2-[(2-chloro-6-fluorobenzyl)thio]-5,6-dimethylpyrimidin-4-yl} O,O-diethyl phosphothioate
TL;DR: O-{2-[(2-chloro-6-fluorobenzyl)thio]-5,6-dimethylpyrimidin-4-yl} O,O-diethyl phosphothioate (CAS 680214-45-3) is a chemical compound with molecular formula C17H21ClFN2O3PS2 and molecular weight 450.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl]oxy-diethoxy-sulfanylidene-λ5-phosphane
Also Known As: O-{2-[(2-chloro-6-fluorobenzyl)thio]-5,6-dimethylpyrimidin-4-yl} O,O-diethyl phosphothioate, [2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl]oxy-diethoxy-sulfanylidene-lambda5-phosphane, [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl]oxy-diethoxy-sulfanylidene-, 2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-5,6-dimethylpyrimidin-4-yl ethyl ethoxy(sulfanylidene)phosphonite
| Molecular Formula | C17H21ClFN2O3PS2 |
|---|---|
| Molecular Weight | 450.04 g/mol |
| LogP | 5.85454 |
| Topological Polar Surface Area | 53.47 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Exact Mass | 450.04037 |
| Heavy Atoms | 27 |
| Complexity | 826.9185 |
Chemical Identifiers
| CAS Number | 680214-45-3 |
|---|---|
| SMILES | CCOP(=S)(OCC)OC1=NC(=NC(=C1C)C)SCC2=C(C=CC=C2Cl)F |
Product Overview
O-{2-[(2-chloro-6-fluorobenzyl)thio]-5,6-dimethylpyrimidin-4-yl} O,O-diethyl phosphothioate (CAS 680214-45-3), with molecular formula C17H21ClFN2O3PS2 and molecular weight 450.04 g/mol. IUPAC: [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl]oxy-diethoxy-sulfanylidene-λ5-phosphane.
Chemical Property Profile of O-{2-[(2-chloro-6-fluorobenzyl)thio]-5,6-dimethylpyrimidin-4-yl} O,O-diethyl phosphothioate
Property Insights of O-{2-[(2-chloro-6-fluorobenzyl)thio]-5,6-dimethylpyrimidin-4-yl} O,O-diethyl phosphothioate
The XLogP value of 5.85454 indicates that O-{2-[(2-chloro-6-fluorobenzyl)thio]-5,6-dimethylpyrimidin-4-yl} O,O-diethyl phosphothioate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 53.47 Ų, O-{2-[(2-chloro-6-fluorobenzyl)thio]-5,6-dimethylpyrimidin-4-yl} O,O-diethyl phosphothioate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, O-{2-[(2-chloro-6-fluorobenzyl)thio]-5,6-dimethylpyrimidin-4-yl} O,O-diethyl phosphothioate has 0 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of O-{2-[(2-chloro-6-fluorobenzyl)thio]-5,6-dimethylpyrimidin-4-yl} O,O-diethyl phosphothioate?
The CAS number of O-{2-[(2-chloro-6-fluorobenzyl)thio]-5,6-dimethylpyrimidin-4-yl} O,O-diethyl phosphothioate is 680214-45-3.
What is the molecular formula of O-{2-[(2-chloro-6-fluorobenzyl)thio]-5,6-dimethylpyrimidin-4-yl} O,O-diethyl phosphothioate?
The molecular formula of O-{2-[(2-chloro-6-fluorobenzyl)thio]-5,6-dimethylpyrimidin-4-yl} O,O-diethyl phosphothioate is C17H21ClFN2O3PS2.
What is the molecular weight of O-{2-[(2-chloro-6-fluorobenzyl)thio]-5,6-dimethylpyrimidin-4-yl} O,O-diethyl phosphothioate?
The molecular weight of O-{2-[(2-chloro-6-fluorobenzyl)thio]-5,6-dimethylpyrimidin-4-yl} O,O-diethyl phosphothioate is 450.04 g/mol.
Where can I buy O-{2-[(2-chloro-6-fluorobenzyl)thio]-5,6-dimethylpyrimidin-4-yl} O,O-diethyl phosphothioate?
You can request a quote for O-{2-[(2-chloro-6-fluorobenzyl)thio]-5,6-dimethylpyrimidin-4-yl} O,O-diethyl phosphothioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for O-{2-[(2-chloro-6-fluorobenzyl)thio]-5,6-dimethylpyrimidin-4-yl} O,O-diethyl phosphothioate?
Yes, KEHONG BIO provides custom synthesis services for O-{2-[(2-chloro-6-fluorobenzyl)thio]-5,6-dimethylpyrimidin-4-yl} O,O-diethyl phosphothioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.