CTK3E9831
TL;DR: CTK3E9831 (CAS 80760-86-7) is a chemical compound with molecular formula C28H30FIN2O9S and molecular weight 716.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
bis(but-2-enedioic acid);2-[4-(9-fluoro-3-iodo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
Also Known As: 4-(10,11-Dihydro-3-fluoro-8-iododibenzo(b,f)thiepin-10-yl)-1-piperazineethanol maleate (1:2), 1-Piperazineethanol, 4-(10,11-dihydro-3-fluoro-8-iododibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate (1:2), 4-(10,11-Dihydro-3-Fluoro-8-Iododibenzo(b,f)Thiepin-10-Yl)-1-Piperazineethanol (Z)-2-Butenedioate (1:2)
| Molecular Formula | C28H30FIN2O9S |
|---|---|
| Molecular Weight | 716.07 g/mol |
| LogP | 3.2122 |
| Topological Polar Surface Area | 175.91 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 716.07007 |
| Heavy Atoms | 42 |
| Complexity | 1264.4539 |
Chemical Identifiers
| CAS Number | 80760-86-7 |
|---|---|
| SMILES | C1CN(CCN1CCO)C2CC3=C(C=C(C=C3)F)SC4=C2C=C(C=C4)I.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O |
Product Overview
CTK3E9831 (CAS 80760-86-7), with molecular formula C28H30FIN2O9S and molecular weight 716.07 g/mol. IUPAC: bis(but-2-enedioic acid);2-[4-(9-fluoro-3-iodo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol.
Chemical Property Profile of CTK3E9831
Property Insights of CTK3E9831
The XLogP value of 3.2122 indicates that CTK3E9831 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 175.91 Ų indicates high polarity, suggesting CTK3E9831 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, CTK3E9831 has 5 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of CTK3E9831?
The CAS number of CTK3E9831 is 80760-86-7.
What is the molecular formula of CTK3E9831?
The molecular formula of CTK3E9831 is C28H30FIN2O9S.
What is the molecular weight of CTK3E9831?
The molecular weight of CTK3E9831 is 716.07 g/mol.
Where can I buy CTK3E9831?
You can request a quote for CTK3E9831 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for CTK3E9831?
Yes, KEHONG BIO provides custom synthesis services for CTK3E9831 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.