RefChem:1056667
TL;DR: RefChem:1056667 (CAS 58722-70-6) is a chemical compound with molecular formula C25H28ClFN2O5S and molecular weight 522.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-but-2-enedioic acid;3-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propan-1-ol
Also Known As: 4-(2-Chloro-10,11-dihydro-7-fluorodibenzo(b,f)thiepin-10-yl)-1-piperazinepropanol maleate, 1-Piperazinepropanol, 4-(2-chloro-10,11-dihydro-7-fluorodibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate (1:1), (E)-but-2-enedioic acid; 3-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propan-1-ol, RefChem:1056667
| Molecular Formula | C25H28ClFN2O5S |
|---|---|
| Molecular Weight | 522.14 g/mol |
| LogP | 3.9393 |
| Topological Polar Surface Area | 101.31 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 522.13916 |
| Heavy Atoms | 35 |
| Complexity | 1059.8179 |
Chemical Identifiers
| CAS Number | 58722-70-6 |
|---|---|
| SMILES | C1CN(CCN1CCCO)C2CC3=C(C=CC(=C3)Cl)SC4=C2C=CC(=C4)F.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1056667 (CAS 58722-70-6), with molecular formula C25H28ClFN2O5S and molecular weight 522.14 g/mol. IUPAC: (E)-but-2-enedioic acid;3-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propan-1-ol.
Chemical Property Profile of RefChem:1056667
Property Insights of RefChem:1056667
The XLogP value of 3.9393 indicates that RefChem:1056667 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 101.31 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:1056667. Following Lipinski's Rule of Five, RefChem:1056667 has 3 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:1056667?
The CAS number of RefChem:1056667 is 58722-70-6.
What is the molecular formula of RefChem:1056667?
The molecular formula of RefChem:1056667 is C25H28ClFN2O5S.
What is the molecular weight of RefChem:1056667?
The molecular weight of RefChem:1056667 is 522.14 g/mol.
Where can I buy RefChem:1056667?
You can request a quote for RefChem:1056667 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1056667?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1056667 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.