RefChem:1095858
TL;DR: RefChem:1095858 (CAS 77795-88-1) is a chemical compound with molecular formula C42H39ClF4N2O8S and molecular weight 842.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;bis((E)-but-2-enedioic acid)
Also Known As: Piperazine, 1-(4,4-bis(4-fluorophenyl)butyl)-4-(8-chloro-3,7-difluoro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate (1:2), 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine; (E)-but-2-enedioic acid, RefChem:1095858
| Molecular Formula | C42H39ClF4N2O8S |
|---|---|
| Molecular Weight | 842.21 g/mol |
| LogP | 8.2983 |
| Topological Polar Surface Area | 155.68 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 11 |
| Exact Mass | 842.2052 |
| Heavy Atoms | 58 |
| Complexity | 2017.5394 |
Chemical Identifiers
| CAS Number | 77795-88-1 |
|---|---|
| SMILES | C1N(CCN(C1)C2C3=CC(=C(C=C3SC4=C(C2)C=CC(=C4)F)F)Cl)CCCC(C5=CC=C(C=C5)F)C6=CC=C(C=C6)F.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1095858 (CAS 77795-88-1), with molecular formula C42H39ClF4N2O8S and molecular weight 842.21 g/mol. IUPAC: 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;bis((E)-but-2-enedioic acid).
Chemical Property Profile of RefChem:1095858
Property Insights of RefChem:1095858
The XLogP value of 8.2983 indicates that RefChem:1095858 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 155.68 Ų indicates high polarity, suggesting RefChem:1095858 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:1095858 has 4 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:1095858?
The CAS number of RefChem:1095858 is 77795-88-1.
What is the molecular formula of RefChem:1095858?
The molecular formula of RefChem:1095858 is C42H39ClF4N2O8S.
What is the molecular weight of RefChem:1095858?
The molecular weight of RefChem:1095858 is 842.21 g/mol.
Where can I buy RefChem:1095858?
You can request a quote for RefChem:1095858 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1095858?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1095858 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.