4-(10,11-Dihydro-8-ethyldibenzo(b,f)thiepin-10-yl)-1-piperazinepropanol methanesulfonate H2O
TL;DR: 4-(10,11-Dihydro-8-ethyldibenzo(b,f)thiepin-10-yl)-1-piperazinepropanol methanesulfonate H2O (CAS 54997-53-4) is a chemical compound with molecular formula C25H38N2O7S3 and molecular weight 574.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[4-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid
Also Known As: 4-(10,11-Dihydro-8-ethyldibenzo(b,f)thiepin-10-yl)-1-piperazinepropanol methanesulfonate H2O, 1-Piperazinepropanol, 4-(10,11-dihydro-8-ethyldibenzo(b,f)thiepin-10-yl)-, methanesulfonate, hydrate (1:2:2), 3-[4-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol; methanesulfonic acid, Methanesulfonic acid--3-[4-(8-ethyl-10,11-dihydrodibenzo[b,f]thiepin-10-yl)piperazin-1-yl]propan-1-ol (2/1), RefChem:234059
| Molecular Formula | C25H38N2O7S3 |
|---|---|
| Molecular Weight | 574.18 g/mol |
| LogP | 3.0054 |
| Topological Polar Surface Area | 135.45 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Exact Mass | 574.18414 |
| Heavy Atoms | 37 |
| Complexity | 1166.5411 |
Chemical Identifiers
| CAS Number | 54997-53-4 |
|---|---|
| SMILES | CCC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)CCCO.CS(=O)(=O)O.CS(=O)(=O)O |
Product Overview
4-(10,11-Dihydro-8-ethyldibenzo(b,f)thiepin-10-yl)-1-piperazinepropanol methanesulfonate H2O (CAS 54997-53-4), with molecular formula C25H38N2O7S3 and molecular weight 574.18 g/mol. IUPAC: 3-[4-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid.
Chemical Property Profile of 4-(10,11-Dihydro-8-ethyldibenzo(b,f)thiepin-10-yl)-1-piperazinepropanol methanesulfonate H2O
Property Insights of 4-(10,11-Dihydro-8-ethyldibenzo(b,f)thiepin-10-yl)-1-piperazinepropanol methanesulfonate H2O
The XLogP value of 3.0054 indicates that 4-(10,11-Dihydro-8-ethyldibenzo(b,f)thiepin-10-yl)-1-piperazinepropanol methanesulfonate H2O is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 135.45 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(10,11-Dihydro-8-ethyldibenzo(b,f)thiepin-10-yl)-1-piperazinepropanol methanesulfonate H2O. Following Lipinski's Rule of Five, 4-(10,11-Dihydro-8-ethyldibenzo(b,f)thiepin-10-yl)-1-piperazinepropanol methanesulfonate H2O has 3 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-(10,11-Dihydro-8-ethyldibenzo(b,f)thiepin-10-yl)-1-piperazinepropanol methanesulfonate H2O?
The CAS number of 4-(10,11-Dihydro-8-ethyldibenzo(b,f)thiepin-10-yl)-1-piperazinepropanol methanesulfonate H2O is 54997-53-4.
What is the molecular formula of 4-(10,11-Dihydro-8-ethyldibenzo(b,f)thiepin-10-yl)-1-piperazinepropanol methanesulfonate H2O?
The molecular formula of 4-(10,11-Dihydro-8-ethyldibenzo(b,f)thiepin-10-yl)-1-piperazinepropanol methanesulfonate H2O is C25H38N2O7S3.
What is the molecular weight of 4-(10,11-Dihydro-8-ethyldibenzo(b,f)thiepin-10-yl)-1-piperazinepropanol methanesulfonate H2O?
The molecular weight of 4-(10,11-Dihydro-8-ethyldibenzo(b,f)thiepin-10-yl)-1-piperazinepropanol methanesulfonate H2O is 574.18 g/mol.
Where can I buy 4-(10,11-Dihydro-8-ethyldibenzo(b,f)thiepin-10-yl)-1-piperazinepropanol methanesulfonate H2O?
You can request a quote for 4-(10,11-Dihydro-8-ethyldibenzo(b,f)thiepin-10-yl)-1-piperazinepropanol methanesulfonate H2O directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(10,11-Dihydro-8-ethyldibenzo(b,f)thiepin-10-yl)-1-piperazinepropanol methanesulfonate H2O?
Yes, KEHONG BIO provides custom synthesis services for 4-(10,11-Dihydro-8-ethyldibenzo(b,f)thiepin-10-yl)-1-piperazinepropanol methanesulfonate H2O and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.