RefChem:1095911
TL;DR: RefChem:1095911 (CAS 77795-74-5) is a chemical compound with molecular formula C34H33ClF2N2O9S and molecular weight 718.16 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-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenoxy)ethyl]piperazine
Also Known As: Piperazine, 1-(8-chloro-10,11-dihydro-3-fluorodibenzo(b,f)thiepin-10-yl)-4-(2-(4-fluorophenoxy)ethyl)-, (Z)-2-butenedioate (1:2), (E)-but-2-enedioic acid; 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenoxy)ethyl]piperazine, RefChem:1095911
| Molecular Formula | C34H33ClF2N2O9S |
|---|---|
| Molecular Weight | 718.16 g/mol |
| LogP | 5.4868 |
| Topological Polar Surface Area | 164.91 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 9 |
| Exact Mass | 718.1563 |
| Heavy Atoms | 49 |
| Complexity | 1614.55 |
Chemical Identifiers
| CAS Number | 77795-74-5 |
|---|---|
| SMILES | C1N(CCN(C1)C2C3=C(SC4=C(C2)C=CC(=C4)F)C=CC(=C3)Cl)CCOC5=CC=C(C=C5)F.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1095911 (CAS 77795-74-5), with molecular formula C34H33ClF2N2O9S and molecular weight 718.16 g/mol. IUPAC: bis((E)-but-2-enedioic acid);1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenoxy)ethyl]piperazine.
Chemical Property Profile of RefChem:1095911
Property Insights of RefChem:1095911
The XLogP value of 5.4868 indicates that RefChem:1095911 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 164.91 Ų indicates high polarity, suggesting RefChem:1095911 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:1095911 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:1095911?
The CAS number of RefChem:1095911 is 77795-74-5.
What is the molecular formula of RefChem:1095911?
The molecular formula of RefChem:1095911 is C34H33ClF2N2O9S.
What is the molecular weight of RefChem:1095911?
The molecular weight of RefChem:1095911 is 718.16 g/mol.
Where can I buy RefChem:1095911?
You can request a quote for RefChem:1095911 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1095911?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1095911 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.