RefChem:1095713
TL;DR: RefChem:1095713 (CAS 54413-77-3) is a chemical compound with molecular formula C25H30N2O4S2 and molecular weight 486.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-but-2-enedioic acid;1-methyl-4-(8-methyl-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Also Known As: Piperazine, 1-(10,11-dihydro-2-methyl-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-4-methyl-, (Z)-2-butenedioate, 1-(10,11-Dihydro-2-methyl-8-(methylthio)-dibenzo(b,f)thiepin-10-yl)-4-methyl-piperazin-maleat, (E)-but-2-enedioic acid; 1-methyl-4-(8-methyl-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine, RefChem:1095713
| Molecular Formula | C25H30N2O4S2 |
|---|---|
| Molecular Weight | 486.16 g/mol |
| LogP | 4.42452 |
| Topological Polar Surface Area | 81.08 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 486.1647 |
| Heavy Atoms | 33 |
| Complexity | 1017.06213 |
Chemical Identifiers
| CAS Number | 54413-77-3 |
|---|---|
| SMILES | CC1=CC2=C(C=C1)SC3=C(C=C(C=C3)SC)C(C2)N4CCN(CC4)C.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1095713 (CAS 54413-77-3), with molecular formula C25H30N2O4S2 and molecular weight 486.16 g/mol. IUPAC: (E)-but-2-enedioic acid;1-methyl-4-(8-methyl-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine.
Chemical Property Profile of RefChem:1095713
Property Insights of RefChem:1095713
The XLogP value of 4.42452 indicates that RefChem:1095713 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 81.08 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:1095713. Following Lipinski's Rule of Five, RefChem:1095713 has 2 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:1095713?
The CAS number of RefChem:1095713 is 54413-77-3.
What is the molecular formula of RefChem:1095713?
The molecular formula of RefChem:1095713 is C25H30N2O4S2.
What is the molecular weight of RefChem:1095713?
The molecular weight of RefChem:1095713 is 486.16 g/mol.
Where can I buy RefChem:1095713?
You can request a quote for RefChem:1095713 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1095713?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1095713 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.