Caldaret
TL;DR: Caldaret (CAS 133804-44-1) is a chemical compound with molecular formula C11H16N2O3S and molecular weight 256.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-methyl-2-piperazin-1-ylbenzenesulfonic acid
Also Known As: Caldaret, caldaretum, Caldaret [INN], MCC 135, MCC135
| Molecular Formula | C11H16N2O3S |
|---|---|
| Molecular Weight | 256.09 g/mol |
| LogP | 0.65132 |
| Topological Polar Surface Area | 69.64 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 256.08817 |
| Heavy Atoms | 17 |
| Complexity | 507.44788 |
Chemical Identifiers
| CAS Number | 133804-44-1 |
|---|---|
| SMILES | CC1=CC(=C(C=C1)N2CCNCC2)S(=O)(=O)O |
Product Overview
Caldaret (CAS 133804-44-1), with molecular formula C11H16N2O3S and molecular weight 256.09 g/mol. IUPAC: 5-methyl-2-piperazin-1-ylbenzenesulfonic acid.
Chemical Property Profile of Caldaret
Property Insights of Caldaret
The XLogP value of 0.65132 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Caldaret. The TPSA of 69.64 Ų falls within the moderate polarity range, balancing permeability and solubility for Caldaret. Following Lipinski's Rule of Five, Caldaret has 2 hydrogen bond donor(s) and 4 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 Caldaret?
The CAS number of Caldaret is 133804-44-1.
What is the molecular formula of Caldaret?
The molecular formula of Caldaret is C11H16N2O3S.
What is the molecular weight of Caldaret?
The molecular weight of Caldaret is 256.09 g/mol.
Where can I buy Caldaret?
You can request a quote for Caldaret directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Caldaret?
Yes, KEHONG BIO provides custom synthesis services for Caldaret and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.