RefChem:1093813
TL;DR: RefChem:1093813 (CAS 60811-00-9) is a chemical compound with molecular formula C37H46Cl2N2O10S and molecular weight 780.23 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
bis((E)-but-2-enedioic acid);3-[4-(2,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl octanoate
Also Known As: Octanoic acid, 3-(4-(7,8-dichloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)propyl ester, (Z)-2-butenedioate (1:2), (E)-but-2-enedioic acid; 3-[4-(2,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl octanoate, RefChem:1093813
| Molecular Formula | C37H46Cl2N2O10S |
|---|---|
| Molecular Weight | 780.23 g/mol |
| LogP | 7.0768 |
| Topological Polar Surface Area | 181.98 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 15 |
| Exact Mass | 780.22504 |
| Heavy Atoms | 52 |
| Complexity | 1494.8818 |
Chemical Identifiers
| CAS Number | 60811-00-9 |
|---|---|
| SMILES | CCCCCCCC(=O)OCCCN1CCN(CC1)C2C3=CC(=C(C=C3SC4=CC=CC=C4C2)Cl)Cl.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1093813 (CAS 60811-00-9), with molecular formula C37H46Cl2N2O10S and molecular weight 780.23 g/mol. IUPAC: bis((E)-but-2-enedioic acid);3-[4-(2,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl octanoate.
Chemical Property Profile of RefChem:1093813
Property Insights of RefChem:1093813
The XLogP value of 7.0768 indicates that RefChem:1093813 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 181.98 Ų indicates high polarity, suggesting RefChem:1093813 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:1093813 has 4 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 RefChem:1093813?
The CAS number of RefChem:1093813 is 60811-00-9.
What is the molecular formula of RefChem:1093813?
The molecular formula of RefChem:1093813 is C37H46Cl2N2O10S.
What is the molecular weight of RefChem:1093813?
The molecular weight of RefChem:1093813 is 780.23 g/mol.
Where can I buy RefChem:1093813?
You can request a quote for RefChem:1093813 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1093813?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1093813 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.