Oxyclothepin dimethanesulfonate
TL;DR: Oxyclothepin dimethanesulfonate (CAS 39494-00-3) is a chemical compound with molecular formula C23H33ClN2O7S3 and molecular weight 580.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid
Also Known As: Oxyclothepin dimethanesulfonate, VUFB8,387, 4-(8-Chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinepropanol dimethanesulfonate, 1-Piperazinepropanol, 4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, dimethanesulfonate, 1-Piperazinepropanal, 4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, dimethanesulfonate (salt)
| Molecular Formula | C23H33ClN2O7S3 |
|---|---|
| Molecular Weight | 580.11 g/mol |
| LogP | 3.0964 |
| Topological Polar Surface Area | 178.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 4 |
| Exact Mass | 580.11383 |
| Heavy Atoms | 36 |
| Complexity | 538.0 |
Chemical Identifiers
| CAS Number | 39494-00-3 |
|---|---|
| SMILES | CS(=O)(=O)O.CS(=O)(=O)O.C1CN(CCN1CCCO)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl |
| InChIKey | UKNSILPDRRFKCO-UHFFFAOYSA-N |
Product Overview
Oxyclothepin dimethanesulfonate (CAS 39494-00-3), with molecular formula C23H33ClN2O7S3 and molecular weight 580.11 g/mol. IUPAC: 3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid.
Chemical Property Profile of Oxyclothepin dimethanesulfonate
Property Insights of Oxyclothepin dimethanesulfonate
The XLogP value of 3.0964 indicates that Oxyclothepin dimethanesulfonate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 178.0 Ų indicates high polarity, suggesting Oxyclothepin dimethanesulfonate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Oxyclothepin dimethanesulfonate has 3 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Oxyclothepin dimethanesulfonate?
The CAS number of Oxyclothepin dimethanesulfonate is 39494-00-3.
What is the molecular formula of Oxyclothepin dimethanesulfonate?
The molecular formula of Oxyclothepin dimethanesulfonate is C23H33ClN2O7S3.
What is the molecular weight of Oxyclothepin dimethanesulfonate?
The molecular weight of Oxyclothepin dimethanesulfonate is 580.11 g/mol.
Where can I buy Oxyclothepin dimethanesulfonate?
You can request a quote for Oxyclothepin dimethanesulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Oxyclothepin dimethanesulfonate?
Yes, KEHONG BIO provides custom synthesis services for Oxyclothepin dimethanesulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.