![Ethyl 2-[8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate structure](/static/products/3318/331840-01-8.webp)
Ethyl 2-[8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate
TL;DR: Ethyl 2-[8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate (CAS 331840-01-8) is a chemical compound with molecular formula C17H16BrClN4O4 and molecular weight 454.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate
Also Known As: BAS 00619091, ethyl 2-[8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate, ethyl [8-bromo-7-(4-chlorobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl]acetate, ethyl 2-(8-bromo-7-(4-chlorobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)acetate, ethyl 2-{8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}acetate
| Molecular Formula | C17H16BrClN4O4 |
|---|---|
| Molecular Weight | 454.00 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 84.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 454.00436 |
| Heavy Atoms | 27 |
| Complexity | 601.0 |
Chemical Identifiers
| CAS Number | 331840-01-8 |
|---|---|
| SMILES | CCOC(=O)CN1C(=O)C2=C(N=C(N2CC3=CC=C(C=C3)Cl)Br)N(C1=O)C |
| InChIKey | VRJMIVAXWKCSPS-UHFFFAOYSA-N |
Product Overview
Ethyl 2-[8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate (CAS 331840-01-8), with molecular formula C17H16BrClN4O4 and molecular weight 454.00 g/mol. IUPAC: ethyl 2-[8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate.
Chemical Property Profile of Ethyl 2-[8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate
Property Insights of Ethyl 2-[8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate
The XLogP value of 3.1 indicates that Ethyl 2-[8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 84.7 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 2-[8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate. Following Lipinski's Rule of Five, Ethyl 2-[8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate has 0 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 Ethyl 2-[8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate?
The CAS number of Ethyl 2-[8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate is 331840-01-8.
What is the molecular formula of Ethyl 2-[8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate?
The molecular formula of Ethyl 2-[8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate is C17H16BrClN4O4.
What is the molecular weight of Ethyl 2-[8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate?
The molecular weight of Ethyl 2-[8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate is 454.00 g/mol.
Where can I buy Ethyl 2-[8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate?
You can request a quote for Ethyl 2-[8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 2-[8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2-[8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.