CTK4I2046
TL;DR: CTK4I2046 (CAS 39890-02-3) is a chemical compound with molecular formula C27H31ClN2O6S and molecular weight 546.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine
Also Known As: 1-(8-CHLORO-10,11-DIHYDRODIBENZO[B,F]THIEPIN-10-YL)-4-(2-(1,3-DIOXOLAN-2-YL)ETHYL)PIPERAZINE (Z)-2-BUTENEDIOATE, Piperazine, 1-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-(2-(1,3-dioxolan-2-yl)ethyl)-, (Z)-2-butenedioate (1:1), Piperazine, 1-(8-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]-, (Z)-2-butenedioate (1:1)
| Molecular Formula | C27H31ClN2O6S |
|---|---|
| Molecular Weight | 546.16 g/mol |
| LogP | 4.1808 |
| Topological Polar Surface Area | 125.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 6 |
| Exact Mass | 546.1591 |
| Heavy Atoms | 37 |
| Complexity | 646.0 |
Chemical Identifiers
| CAS Number | 39890-02-3 |
|---|---|
| SMILES | C1CN(CCN1CCC2OCCO2)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl.C(=CC(=O)O)C(=O)O |
| InChIKey | YGBWAFMXWNKYQM-UHFFFAOYSA-N |
Product Overview
CTK4I2046 (CAS 39890-02-3), with molecular formula C27H31ClN2O6S and molecular weight 546.16 g/mol. IUPAC: but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine.
Chemical Property Profile of CTK4I2046
Property Insights of CTK4I2046
The XLogP value of 4.1808 indicates that CTK4I2046 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 125.0 Ų falls within the moderate polarity range, balancing permeability and solubility for CTK4I2046. Following Lipinski's Rule of Five, CTK4I2046 has 2 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of CTK4I2046?
The CAS number of CTK4I2046 is 39890-02-3.
What is the molecular formula of CTK4I2046?
The molecular formula of CTK4I2046 is C27H31ClN2O6S.
What is the molecular weight of CTK4I2046?
The molecular weight of CTK4I2046 is 546.16 g/mol.
Where can I buy CTK4I2046?
You can request a quote for CTK4I2046 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for CTK4I2046?
Yes, KEHONG BIO provides custom synthesis services for CTK4I2046 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.