RefChem:1084575
TL;DR: RefChem:1084575 (CAS 66949-53-9) is a chemical compound with molecular formula C29H31ClN2O9S and molecular weight 618.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
bis((E)-but-2-enedioic acid);1-[3-chloro-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-8-yl]ethanone
Also Known As: C21H23ClN2OS.2C4H4O4.1/2H2O, Ethanone, 1-(8-chloro-10,11-dihydro-10-(4-methyl-1-piperazinyl)dibenzo(b,f)thiepin-2-yl)-, (Z)-2-butenedioate, hydrate (2:4:1), 2-Acetyl-8-chloro-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin maleate H2O (2:4:1), C21-H23-Cl-N2-O-S.2C4-H4-O4.1/2H2-O, (E)-but-2-enedioic acid; 1-[3-chloro-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-8-yl]ethanone
| Molecular Formula | C29H31ClN2O9S |
|---|---|
| Molecular Weight | 618.14 g/mol |
| LogP | 3.962 |
| Topological Polar Surface Area | 172.75 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 618.14386 |
| Heavy Atoms | 42 |
| Complexity | 1319.155 |
Chemical Identifiers
| CAS Number | 66949-53-9 |
|---|---|
| SMILES | CC(=O)C1=CC2=C(SC3=C(C(C2)N4CCN(CC4)C)C=C(C=C3)Cl)C=C1.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1084575 (CAS 66949-53-9), with molecular formula C29H31ClN2O9S and molecular weight 618.14 g/mol. IUPAC: bis((E)-but-2-enedioic acid);1-[3-chloro-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-8-yl]ethanone.
Chemical Property Profile of RefChem:1084575
Property Insights of RefChem:1084575
The XLogP value of 3.962 indicates that RefChem:1084575 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 172.75 Ų indicates high polarity, suggesting RefChem:1084575 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:1084575 has 4 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 RefChem:1084575?
The CAS number of RefChem:1084575 is 66949-53-9.
What is the molecular formula of RefChem:1084575?
The molecular formula of RefChem:1084575 is C29H31ClN2O9S.
What is the molecular weight of RefChem:1084575?
The molecular weight of RefChem:1084575 is 618.14 g/mol.
Where can I buy RefChem:1084575?
You can request a quote for RefChem:1084575 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1084575?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1084575 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.