1-amino-3-chloro-2-piperazino-5-(trifluoromethyl)pyridinium 4-methylbenzene-1-sulphonate
TL;DR: 1-amino-3-chloro-2-piperazino-5-(trifluoromethyl)pyridinium 4-methylbenzene-1-sulphonate (CAS 249606-83-5) is a chemical compound with molecular formula C17H20ClF3N4O3S and molecular weight 452.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-chloro-2-piperazin-1-yl-5-(trifluoromethyl)pyridin-1-ium-1-amine;4-methylbenzenesulfonate
Also Known As: 1-amino-3-chloro-2-piperazino-5-(trifluoromethyl)pyridinium 4-methylbenzene-1-sulphonate, 1-amino-3-chloro-2-(piperazin-1-yl)-5-(trifluoromethyl)pyridin-1-ium tosylate, 1-amino-3-chloro-2-piperazino-5-(trifluoromethyl)pyridinium 4-methylbenzene-1-sulfonate, 3-chloro-2-piperazin-1-yl-5-(trifluoromethyl)pyridin-1-ium-1-amine;4-methylbenzenesulfonate, 3-chloro-2-piperazin-1-yl-5-(trifluoromethyl)pyridin-1-ium-1-amine; 4-methylbenzenesulfonate
| Molecular Formula | C17H20ClF3N4O3S |
|---|---|
| Molecular Weight | 452.09 g/mol |
| LogP | 1.66882 |
| Topological Polar Surface Area | 102.37 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 2 |
| Exact Mass | 452.08966 |
| Heavy Atoms | 29 |
| Complexity | 924.38086 |
Chemical Identifiers
| CAS Number | 249606-83-5 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)[O-].C1CN(CCN1)C2=C(C=C(C=[N+]2N)C(F)(F)F)Cl |
Product Overview
1-amino-3-chloro-2-piperazino-5-(trifluoromethyl)pyridinium 4-methylbenzene-1-sulphonate (CAS 249606-83-5), with molecular formula C17H20ClF3N4O3S and molecular weight 452.09 g/mol. IUPAC: 3-chloro-2-piperazin-1-yl-5-(trifluoromethyl)pyridin-1-ium-1-amine;4-methylbenzenesulfonate.
Chemical Property Profile of 1-amino-3-chloro-2-piperazino-5-(trifluoromethyl)pyridinium 4-methylbenzene-1-sulphonate
Property Insights of 1-amino-3-chloro-2-piperazino-5-(trifluoromethyl)pyridinium 4-methylbenzene-1-sulphonate
The XLogP value of 1.66882 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-amino-3-chloro-2-piperazino-5-(trifluoromethyl)pyridinium 4-methylbenzene-1-sulphonate. The TPSA of 102.37 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-amino-3-chloro-2-piperazino-5-(trifluoromethyl)pyridinium 4-methylbenzene-1-sulphonate. Following Lipinski's Rule of Five, 1-amino-3-chloro-2-piperazino-5-(trifluoromethyl)pyridinium 4-methylbenzene-1-sulphonate has 2 hydrogen bond donor(s) and 6 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 1-amino-3-chloro-2-piperazino-5-(trifluoromethyl)pyridinium 4-methylbenzene-1-sulphonate?
The CAS number of 1-amino-3-chloro-2-piperazino-5-(trifluoromethyl)pyridinium 4-methylbenzene-1-sulphonate is 249606-83-5.
What is the molecular formula of 1-amino-3-chloro-2-piperazino-5-(trifluoromethyl)pyridinium 4-methylbenzene-1-sulphonate?
The molecular formula of 1-amino-3-chloro-2-piperazino-5-(trifluoromethyl)pyridinium 4-methylbenzene-1-sulphonate is C17H20ClF3N4O3S.
What is the molecular weight of 1-amino-3-chloro-2-piperazino-5-(trifluoromethyl)pyridinium 4-methylbenzene-1-sulphonate?
The molecular weight of 1-amino-3-chloro-2-piperazino-5-(trifluoromethyl)pyridinium 4-methylbenzene-1-sulphonate is 452.09 g/mol.
Where can I buy 1-amino-3-chloro-2-piperazino-5-(trifluoromethyl)pyridinium 4-methylbenzene-1-sulphonate?
You can request a quote for 1-amino-3-chloro-2-piperazino-5-(trifluoromethyl)pyridinium 4-methylbenzene-1-sulphonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-amino-3-chloro-2-piperazino-5-(trifluoromethyl)pyridinium 4-methylbenzene-1-sulphonate?
Yes, KEHONG BIO provides custom synthesis services for 1-amino-3-chloro-2-piperazino-5-(trifluoromethyl)pyridinium 4-methylbenzene-1-sulphonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.