RefChem:1056653
TL;DR: RefChem:1056653 (CAS 37545-49-6) is a chemical compound with molecular formula C25H27ClN2O6S and molecular weight 518.13 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-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propanoic acid
Also Known As: 8-Chloro-10-(4-(2-carboxyethyl)piperazino)-10,11-dihydrodibenzo(b,f)thiepin maleate, 1-Piperazinepropanoic acid, 4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate (1:1), 4-(8-Chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinepropanoic acid maleate, (E)-but-2-enedioic acid; 3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propanoic acid, RefChem:1056653
| Molecular Formula | C25H27ClN2O6S |
|---|---|
| Molecular Weight | 518.13 g/mol |
| LogP | 3.8925 |
| Topological Polar Surface Area | 118.38 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 518.1278 |
| Heavy Atoms | 35 |
| Complexity | 1085.1146 |
Chemical Identifiers
| CAS Number | 37545-49-6 |
|---|---|
| SMILES | C1CN(CCN1CCC(=O)O)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1056653 (CAS 37545-49-6), with molecular formula C25H27ClN2O6S and molecular weight 518.13 g/mol. IUPAC: (E)-but-2-enedioic acid;3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propanoic acid.
Chemical Property Profile of RefChem:1056653
Property Insights of RefChem:1056653
The XLogP value of 3.8925 indicates that RefChem:1056653 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 118.38 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:1056653. Following Lipinski's Rule of Five, RefChem:1056653 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:1056653?
The CAS number of RefChem:1056653 is 37545-49-6.
What is the molecular formula of RefChem:1056653?
The molecular formula of RefChem:1056653 is C25H27ClN2O6S.
What is the molecular weight of RefChem:1056653?
The molecular weight of RefChem:1056653 is 518.13 g/mol.
Where can I buy RefChem:1056653?
You can request a quote for RefChem:1056653 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1056653?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1056653 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.