2-(4-9h-purinedimethanesulfonate
TL;DR: 2-(4-9h-purinedimethanesulfonate (CAS 42753-75-3) is a chemical compound with molecular formula C18H23F3N6O6S2 and molecular weight 540.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methanesulfonic acid;2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-7H-purine
Also Known As: 2-(4-9h-purinedimethanesulfonate, 2-(4- -9H-purinedimethanesulfonate, 2-(4-(alpha,alpha,alpha-Trifluoro-m-tolyl)-1-piperazinyl)-9H-purine dimethanesulfonate, 9H-Purine, 2-(4-(alpha,lapha,alpha-trifluoro-m-tolyl)-1-piperazinyl)-, bis(methanesulfonate), 2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}-7h-purine methanesulfonate(1:2)
| Molecular Formula | C18H23F3N6O6S2 |
|---|---|
| Molecular Weight | 540.11 g/mol |
| LogP | 1.7063 |
| Topological Polar Surface Area | 186.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 2 |
| Exact Mass | 540.10724 |
| Heavy Atoms | 35 |
| Complexity | 546.0 |
Chemical Identifiers
| CAS Number | 42753-75-3 |
|---|---|
| SMILES | CS(=O)(=O)O.CS(=O)(=O)O.C1CN(CCN1C2=CC=CC(=C2)C(F)(F)F)C3=NC=C4C(=N3)N=CN4 |
| InChIKey | HMEOMVYRWWYLKG-UHFFFAOYSA-N |
Product Overview
2-(4-9h-purinedimethanesulfonate (CAS 42753-75-3), with molecular formula C18H23F3N6O6S2 and molecular weight 540.11 g/mol. IUPAC: methanesulfonic acid;2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-7H-purine.
Chemical Property Profile of 2-(4-9h-purinedimethanesulfonate
Property Insights of 2-(4-9h-purinedimethanesulfonate
The XLogP value of 1.7063 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(4-9h-purinedimethanesulfonate. The TPSA of 186.0 Ų indicates high polarity, suggesting 2-(4-9h-purinedimethanesulfonate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2-(4-9h-purinedimethanesulfonate has 3 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-(4-9h-purinedimethanesulfonate?
The CAS number of 2-(4-9h-purinedimethanesulfonate is 42753-75-3.
What is the molecular formula of 2-(4-9h-purinedimethanesulfonate?
The molecular formula of 2-(4-9h-purinedimethanesulfonate is C18H23F3N6O6S2.
What is the molecular weight of 2-(4-9h-purinedimethanesulfonate?
The molecular weight of 2-(4-9h-purinedimethanesulfonate is 540.11 g/mol.
Where can I buy 2-(4-9h-purinedimethanesulfonate?
You can request a quote for 2-(4-9h-purinedimethanesulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(4-9h-purinedimethanesulfonate?
Yes, KEHONG BIO provides custom synthesis services for 2-(4-9h-purinedimethanesulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.