1-(7-Theophyllinyl)-2-ethyl bis(p-chlorophenoxy)acetate
TL;DR: 1-(7-Theophyllinyl)-2-ethyl bis(p-chlorophenoxy)acetate (CAS 54504-73-3) is a chemical compound with molecular formula C23H20Cl2N4O6 and molecular weight 518.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2,2-bis(4-chlorophenoxy)acetate
Also Known As: 1-(7-Theophyllinyl)-2-ethyl bis(p-chlorophenoxy)acetate, Acetic acid, bis(4-chlorophenoxy)-, 2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)ethyl ester, 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2,2-bis(4-chlorophenoxy)acetate, 2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)ethyl bis(4-chlorophenoxy)acetate, BRN 1235178
| Molecular Formula | C23H20Cl2N4O6 |
|---|---|
| Molecular Weight | 518.08 g/mol |
| LogP | 2.7678 |
| Topological Polar Surface Area | 106.58 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 8 |
| Exact Mass | 518.076 |
| Heavy Atoms | 35 |
| Complexity | 1428.1617 |
Chemical Identifiers
| CAS Number | 54504-73-3 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCOC(=O)C(OC3=CC=C(C=C3)Cl)OC4=CC=C(C=C4)Cl |
Product Overview
1-(7-Theophyllinyl)-2-ethyl bis(p-chlorophenoxy)acetate (CAS 54504-73-3), with molecular formula C23H20Cl2N4O6 and molecular weight 518.08 g/mol. IUPAC: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2,2-bis(4-chlorophenoxy)acetate.
Chemical Property Profile of 1-(7-Theophyllinyl)-2-ethyl bis(p-chlorophenoxy)acetate
Property Insights of 1-(7-Theophyllinyl)-2-ethyl bis(p-chlorophenoxy)acetate
The XLogP value of 2.7678 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-(7-Theophyllinyl)-2-ethyl bis(p-chlorophenoxy)acetate. The TPSA of 106.58 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-(7-Theophyllinyl)-2-ethyl bis(p-chlorophenoxy)acetate. Following Lipinski's Rule of Five, 1-(7-Theophyllinyl)-2-ethyl bis(p-chlorophenoxy)acetate 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 1-(7-Theophyllinyl)-2-ethyl bis(p-chlorophenoxy)acetate?
The CAS number of 1-(7-Theophyllinyl)-2-ethyl bis(p-chlorophenoxy)acetate is 54504-73-3.
What is the molecular formula of 1-(7-Theophyllinyl)-2-ethyl bis(p-chlorophenoxy)acetate?
The molecular formula of 1-(7-Theophyllinyl)-2-ethyl bis(p-chlorophenoxy)acetate is C23H20Cl2N4O6.
What is the molecular weight of 1-(7-Theophyllinyl)-2-ethyl bis(p-chlorophenoxy)acetate?
The molecular weight of 1-(7-Theophyllinyl)-2-ethyl bis(p-chlorophenoxy)acetate is 518.08 g/mol.
Where can I buy 1-(7-Theophyllinyl)-2-ethyl bis(p-chlorophenoxy)acetate?
You can request a quote for 1-(7-Theophyllinyl)-2-ethyl bis(p-chlorophenoxy)acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(7-Theophyllinyl)-2-ethyl bis(p-chlorophenoxy)acetate?
Yes, KEHONG BIO provides custom synthesis services for 1-(7-Theophyllinyl)-2-ethyl bis(p-chlorophenoxy)acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.