7-(4-Chloro-benzyl)-8-mercapto-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
TL;DR: 7-(4-Chloro-benzyl)-8-mercapto-1,3-dimethyl-3,7-dihydro-purine-2,6-dione (CAS 1604-81-5) is a chemical compound with molecular formula C14H13ClN4O2S and molecular weight 336.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione
Also Known As: BAS 00552966, 7-(4-Chloro-benzyl)-8-mercapto-1,3-dimethyl-3,7-dihydro-purine-2,6-dione, 7-(4-chlorobenzyl)-8-mercapto-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione, 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione, 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-sulfanyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
| Molecular Formula | C14H13ClN4O2S |
|---|---|
| Molecular Weight | 336.04 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 88.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 336.04477 |
| Heavy Atoms | 22 |
| Complexity | 571.0 |
Chemical Identifiers
| CAS Number | 1604-81-5 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C(=S)N2)CC3=CC=C(C=C3)Cl |
| InChIKey | FULUDSQAMYAPHN-UHFFFAOYSA-N |
Product Overview
7-(4-Chloro-benzyl)-8-mercapto-1,3-dimethyl-3,7-dihydro-purine-2,6-dione (CAS 1604-81-5), with molecular formula C14H13ClN4O2S and molecular weight 336.04 g/mol. IUPAC: 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione.
Chemical Property Profile of 7-(4-Chloro-benzyl)-8-mercapto-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
Property Insights of 7-(4-Chloro-benzyl)-8-mercapto-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 7-(4-Chloro-benzyl)-8-mercapto-1,3-dimethyl-3,7-dihydro-purine-2,6-dione. The TPSA of 88.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 7-(4-Chloro-benzyl)-8-mercapto-1,3-dimethyl-3,7-dihydro-purine-2,6-dione. Following Lipinski's Rule of Five, 7-(4-Chloro-benzyl)-8-mercapto-1,3-dimethyl-3,7-dihydro-purine-2,6-dione has 1 hydrogen bond donor(s) and 3 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 7-(4-Chloro-benzyl)-8-mercapto-1,3-dimethyl-3,7-dihydro-purine-2,6-dione?
The CAS number of 7-(4-Chloro-benzyl)-8-mercapto-1,3-dimethyl-3,7-dihydro-purine-2,6-dione is 1604-81-5.
What is the molecular formula of 7-(4-Chloro-benzyl)-8-mercapto-1,3-dimethyl-3,7-dihydro-purine-2,6-dione?
The molecular formula of 7-(4-Chloro-benzyl)-8-mercapto-1,3-dimethyl-3,7-dihydro-purine-2,6-dione is C14H13ClN4O2S.
What is the molecular weight of 7-(4-Chloro-benzyl)-8-mercapto-1,3-dimethyl-3,7-dihydro-purine-2,6-dione?
The molecular weight of 7-(4-Chloro-benzyl)-8-mercapto-1,3-dimethyl-3,7-dihydro-purine-2,6-dione is 336.04 g/mol.
Where can I buy 7-(4-Chloro-benzyl)-8-mercapto-1,3-dimethyl-3,7-dihydro-purine-2,6-dione?
You can request a quote for 7-(4-Chloro-benzyl)-8-mercapto-1,3-dimethyl-3,7-dihydro-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 7-(4-Chloro-benzyl)-8-mercapto-1,3-dimethyl-3,7-dihydro-purine-2,6-dione?
Yes, KEHONG BIO provides custom synthesis services for 7-(4-Chloro-benzyl)-8-mercapto-1,3-dimethyl-3,7-dihydro-purine-2,6-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.