RefChem:1095727
TL;DR: RefChem:1095727 (CAS 54918-42-2) is a chemical compound with molecular formula C23H26N2O6S2 and molecular weight 490.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-but-2-enedioic acid;3-methylsulfinyl-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide
Also Known As: 1-(10,11-Dihydro-8-(methylsulfinyl)dibenzo(b,f)thiepin-10-yl)piperazine S-oxide maleate, Piperazine, 1-(10,11-dihydro-8-(methylsulfinyl)dibenzo(b,f)thiepin-10-yl)-, S-oxide, (Z)-2-butenedioate, (E)-but-2-enedioic acid; 3-methylsulfinyl-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide, RefChem:1095727
| Molecular Formula | C23H26N2O6S2 |
|---|---|
| Molecular Weight | 490.12 g/mol |
| LogP | 1.8049 |
| Topological Polar Surface Area | 124.01 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 490.12323 |
| Heavy Atoms | 33 |
| Complexity | 1095.8805 |
Chemical Identifiers
| CAS Number | 54918-42-2 |
|---|---|
| SMILES | CS(=O)C1=CC2=C(C=C1)S(=O)C3=CC=CC=C3CC2N4CCNCC4.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1095727 (CAS 54918-42-2), with molecular formula C23H26N2O6S2 and molecular weight 490.12 g/mol. IUPAC: (E)-but-2-enedioic acid;3-methylsulfinyl-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide.
Chemical Property Profile of RefChem:1095727
Property Insights of RefChem:1095727
The XLogP value of 1.8049 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:1095727. The TPSA of 124.01 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:1095727. Following Lipinski's Rule of Five, RefChem:1095727 has 3 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:1095727?
The CAS number of RefChem:1095727 is 54918-42-2.
What is the molecular formula of RefChem:1095727?
The molecular formula of RefChem:1095727 is C23H26N2O6S2.
What is the molecular weight of RefChem:1095727?
The molecular weight of RefChem:1095727 is 490.12 g/mol.
Where can I buy RefChem:1095727?
You can request a quote for RefChem:1095727 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1095727?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1095727 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.