RefChem:337194
TL;DR: RefChem:337194 (CAS 56096-72-1) is a chemical compound with molecular formula C20H25ClN2O4S2 and molecular weight 456.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-chloro-5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-9-ol;methanesulfonate
Also Known As: 3-Hydroxyoctoclothepin methanesulfonate hydrate, Dibenzo(b,f)thiepin-3-ol, 10,11-dihydro-8-chloro-10-(4-methyl-1-piperazinyl)-, monomethanesulfonate, hydrate, 3-chloro-5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-9-ol; methanesulfonate, Dibenzo[b,f]thiepin-3-ol, 8-chloro-10,11-dihydro-10-(4-methyl-1-piperazinyl)-, monomethanesulfonate (salt), RefChem:337194
| Molecular Formula | C20H25ClN2O4S2 |
|---|---|
| Molecular Weight | 456.09 g/mol |
| LogP | 1.79 |
| Topological Polar Surface Area | 119.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 1 |
| Exact Mass | 456.09442 |
| Heavy Atoms | 29 |
| Complexity | 511.0 |
Chemical Identifiers
| CAS Number | 56096-72-1 |
|---|---|
| SMILES | CN1CC[NH+](CC1)C2CC3=C(C=C(C=C3)O)SC4=C2C=C(C=C4)Cl.CS(=O)(=O)[O-] |
| InChIKey | MEYHTEGMEXVCSQ-UHFFFAOYSA-N |
Product Overview
RefChem:337194 (CAS 56096-72-1), with molecular formula C20H25ClN2O4S2 and molecular weight 456.09 g/mol. IUPAC: 3-chloro-5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-9-ol;methanesulfonate.
Chemical Property Profile of RefChem:337194
Property Insights of RefChem:337194
The XLogP value of 1.79 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:337194. The TPSA of 119.0 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:337194. Following Lipinski's Rule of Five, RefChem:337194 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 RefChem:337194?
The CAS number of RefChem:337194 is 56096-72-1.
What is the molecular formula of RefChem:337194?
The molecular formula of RefChem:337194 is C20H25ClN2O4S2.
What is the molecular weight of RefChem:337194?
The molecular weight of RefChem:337194 is 456.09 g/mol.
Where can I buy RefChem:337194?
You can request a quote for RefChem:337194 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:337194?
Yes, KEHONG BIO provides custom synthesis services for RefChem:337194 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.