8-Chloro-1,3-dimethyl-7-(4-nitrobenzyl)-3,7-dihydro-1H-purine-2,6-dione
TL;DR: 8-Chloro-1,3-dimethyl-7-(4-nitrobenzyl)-3,7-dihydro-1H-purine-2,6-dione (CAS 1604-79-1) is a chemical compound with molecular formula C14H12ClN5O4 and molecular weight 349.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-chloro-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione
Also Known As: Theophylline, 8-chloro-7-(p-nitrobenzyl)-, AE-641/12845333, 8-chloro-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione, 8-Chloro-1,3-dimethyl-7-(4-nitrobenzyl)-3,7-dihydro-1H-purine-2,6-dione, 8-chloro-1,3-dimethyl-7-[(4-nitrophenyl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
| Molecular Formula | C14H12ClN5O4 |
|---|---|
| Molecular Weight | 349.06 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 104.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 349.05777 |
| Heavy Atoms | 24 |
| Complexity | 548.0 |
Chemical Identifiers
| CAS Number | 1604-79-1 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Cl)CC3=CC=C(C=C3)[N+](=O)[O-] |
| InChIKey | XKRHRNHJGNHEPT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
8-Chloro-1,3-dimethyl-7-(4-nitrobenzyl)-3,7-dihydro-1H-purine-2,6-dione (CAS 1604-79-1), with molecular formula C14H12ClN5O4 and molecular weight 349.06 g/mol. IUPAC: 8-chloro-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione.
Chemical Property Profile of 8-Chloro-1,3-dimethyl-7-(4-nitrobenzyl)-3,7-dihydro-1H-purine-2,6-dione
Property Insights of 8-Chloro-1,3-dimethyl-7-(4-nitrobenzyl)-3,7-dihydro-1H-purine-2,6-dione
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 8-Chloro-1,3-dimethyl-7-(4-nitrobenzyl)-3,7-dihydro-1H-purine-2,6-dione. The TPSA of 104.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 8-Chloro-1,3-dimethyl-7-(4-nitrobenzyl)-3,7-dihydro-1H-purine-2,6-dione. Following Lipinski's Rule of Five, 8-Chloro-1,3-dimethyl-7-(4-nitrobenzyl)-3,7-dihydro-1H-purine-2,6-dione 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 8-Chloro-1,3-dimethyl-7-(4-nitrobenzyl)-3,7-dihydro-1H-purine-2,6-dione?
The CAS number of 8-Chloro-1,3-dimethyl-7-(4-nitrobenzyl)-3,7-dihydro-1H-purine-2,6-dione is 1604-79-1.
What is the molecular formula of 8-Chloro-1,3-dimethyl-7-(4-nitrobenzyl)-3,7-dihydro-1H-purine-2,6-dione?
The molecular formula of 8-Chloro-1,3-dimethyl-7-(4-nitrobenzyl)-3,7-dihydro-1H-purine-2,6-dione is C14H12ClN5O4.
What is the molecular weight of 8-Chloro-1,3-dimethyl-7-(4-nitrobenzyl)-3,7-dihydro-1H-purine-2,6-dione?
The molecular weight of 8-Chloro-1,3-dimethyl-7-(4-nitrobenzyl)-3,7-dihydro-1H-purine-2,6-dione is 349.06 g/mol.
Where can I buy 8-Chloro-1,3-dimethyl-7-(4-nitrobenzyl)-3,7-dihydro-1H-purine-2,6-dione?
You can request a quote for 8-Chloro-1,3-dimethyl-7-(4-nitrobenzyl)-3,7-dihydro-1H-purine-2,6-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 8-Chloro-1,3-dimethyl-7-(4-nitrobenzyl)-3,7-dihydro-1H-purine-2,6-dione?
Yes, KEHONG BIO provides custom synthesis services for 8-Chloro-1,3-dimethyl-7-(4-nitrobenzyl)-3,7-dihydro-1H-purine-2,6-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.