6-Benzylthioguanine
TL;DR: 6-Benzylthioguanine (CAS 1874-58-4) is a chemical compound with molecular formula C12H11N5S and molecular weight 257.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-benzylsulfanyl-7H-purin-2-amine
Also Known As: 6-Benzylthioguanine, Benzythioguanine, Benzylthioguanine, 2-Amino-6-(benzylthio)purine, 2-Amino-6-benzyl-MP
| Molecular Formula | C12H11N5S |
|---|---|
| Molecular Weight | 257.07 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 106.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 257.07352 |
| Heavy Atoms | 18 |
| Complexity | 271.0 |
| Solubility | 38.4 [ug/mL] (The mean of the results at pH 7.4) |
Chemical Identifiers
| CAS Number | 1874-58-4 |
|---|---|
| SMILES | C1=CC=C(C=C1)CSC2=NC(=NC3=C2NC=N3)N |
| InChIKey | JQMGATKUPCKDEG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
6-Benzylthioguanine (CAS 1874-58-4), with molecular formula C12H11N5S and molecular weight 257.07 g/mol. IUPAC: 6-benzylsulfanyl-7H-purin-2-amine.
Chemical Property Profile of 6-Benzylthioguanine
Property Insights of 6-Benzylthioguanine
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 6-Benzylthioguanine. The TPSA of 106.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 6-Benzylthioguanine. Following Lipinski's Rule of Five, 6-Benzylthioguanine has 2 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 6-Benzylthioguanine?
The CAS number of 6-Benzylthioguanine is 1874-58-4.
What is the molecular formula of 6-Benzylthioguanine?
The molecular formula of 6-Benzylthioguanine is C12H11N5S.
What is the molecular weight of 6-Benzylthioguanine?
The molecular weight of 6-Benzylthioguanine is 257.07 g/mol.
Where can I buy 6-Benzylthioguanine?
You can request a quote for 6-Benzylthioguanine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 6-Benzylthioguanine?
Yes, KEHONG BIO provides custom synthesis services for 6-Benzylthioguanine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.