RefChem:1095789
TL;DR: RefChem:1095789 (CAS 58722-77-3) is a chemical compound with molecular formula C23H22ClFN2O4S and molecular weight 476.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-but-2-enedioic acid;1-(3-chloro-8-fluorobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine
Also Known As: 1-(2-Chloro-8-fluorodibenzo(b,f)thiepin-10-yl)-4-methylpiperazine maleate, Piperazine, 1-(2-chloro-8-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, (Z)-2-butenedioate (1:1), (E)-but-2-enedioic acid; 1-(3-chloro-8-fluorobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine, RefChem:1095789
| Molecular Formula | C23H22ClFN2O4S |
|---|---|
| Molecular Weight | 476.10 g/mol |
| LogP | 4.401 |
| Topological Polar Surface Area | 81.08 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 476.0973 |
| Heavy Atoms | 32 |
| Complexity | 1065.6613 |
Chemical Identifiers
| CAS Number | 58722-77-3 |
|---|---|
| SMILES | CN1CCN(CC1)C2=CC3=C(C=CC(=C3)Cl)SC4=C2C=C(C=C4)F.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1095789 (CAS 58722-77-3), with molecular formula C23H22ClFN2O4S and molecular weight 476.10 g/mol. IUPAC: (E)-but-2-enedioic acid;1-(3-chloro-8-fluorobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine.
Chemical Property Profile of RefChem:1095789
Property Insights of RefChem:1095789
The XLogP value of 4.401 indicates that RefChem:1095789 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 81.08 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:1095789. Following Lipinski's Rule of Five, RefChem:1095789 has 2 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:1095789?
The CAS number of RefChem:1095789 is 58722-77-3.
What is the molecular formula of RefChem:1095789?
The molecular formula of RefChem:1095789 is C23H22ClFN2O4S.
What is the molecular weight of RefChem:1095789?
The molecular weight of RefChem:1095789 is 476.10 g/mol.
Where can I buy RefChem:1095789?
You can request a quote for RefChem:1095789 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1095789?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1095789 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.