CTK4I2044
TL;DR: CTK4I2044 (CAS 39889-99-1) is a chemical compound with molecular formula C28H34N2O6S2 and molecular weight 558.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
but-2-enedioic acid;1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Also Known As: 1-(10,11-DIHYDRO-8-(METHYLTHIO)DIBENZO[B,F]THIEPIN-10-YL)-4-(2-(1,3-DIOXOLAN-2-YL)ETHYL)PIPERAZINE (Z)-2-BUTENEDIOATE, Piperazine, 1-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-4-(2-(1,3-dioxolan-2-yl)ethyl)-, (Z)-2-butenedioate (1:1)
| Molecular Formula | C28H34N2O6S2 |
|---|---|
| Molecular Weight | 558.19 g/mol |
| LogP | 4.2493 |
| Topological Polar Surface Area | 150.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 7 |
| Exact Mass | 558.18585 |
| Heavy Atoms | 38 |
| Complexity | 658.0 |
Chemical Identifiers
| CAS Number | 39889-99-1 |
|---|---|
| SMILES | CSC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)CCC5OCCO5.C(=CC(=O)O)C(=O)O |
| InChIKey | ZSQWMPLVTMLDGB-UHFFFAOYSA-N |
Product Overview
CTK4I2044 (CAS 39889-99-1), with molecular formula C28H34N2O6S2 and molecular weight 558.19 g/mol. IUPAC: but-2-enedioic acid;1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine.
Chemical Property Profile of CTK4I2044
Property Insights of CTK4I2044
The XLogP value of 4.2493 indicates that CTK4I2044 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 150.0 Ų indicates high polarity, suggesting CTK4I2044 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, CTK4I2044 has 2 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of CTK4I2044?
The CAS number of CTK4I2044 is 39889-99-1.
What is the molecular formula of CTK4I2044?
The molecular formula of CTK4I2044 is C28H34N2O6S2.
What is the molecular weight of CTK4I2044?
The molecular weight of CTK4I2044 is 558.19 g/mol.
Where can I buy CTK4I2044?
You can request a quote for CTK4I2044 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for CTK4I2044?
Yes, KEHONG BIO provides custom synthesis services for CTK4I2044 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.