RefChem:1056542
TL;DR: RefChem:1056542 (CAS 77795-59-6) is a chemical compound with molecular formula C29H30F4N2O9S and molecular weight 658.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
bis((E)-but-2-enedioic acid);2-[4-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol
Also Known As: 1-Piperazineethanol, 4-(10,11-dihydro-3-fluoro-8-(trifluoromethyl)dibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate (1:2), (E)-but-2-enedioic acid; 2-[4-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol, RefChem:1056542
| Molecular Formula | C29H30F4N2O9S |
|---|---|
| Molecular Weight | 658.16 g/mol |
| LogP | 3.6264 |
| Topological Polar Surface Area | 175.91 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 658.1608 |
| Heavy Atoms | 45 |
| Complexity | 1358.9563 |
Chemical Identifiers
| CAS Number | 77795-59-6 |
|---|---|
| SMILES | C1N(CCN(C1)C2C3=C(SC4=C(C2)C=CC(=C4)F)C=CC(=C3)C(F)(F)F)CCO.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1056542 (CAS 77795-59-6), with molecular formula C29H30F4N2O9S and molecular weight 658.16 g/mol. IUPAC: bis((E)-but-2-enedioic acid);2-[4-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol.
Chemical Property Profile of RefChem:1056542
Property Insights of RefChem:1056542
The XLogP value of 3.6264 indicates that RefChem:1056542 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 175.91 Ų indicates high polarity, suggesting RefChem:1056542 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:1056542 has 5 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:1056542?
The CAS number of RefChem:1056542 is 77795-59-6.
What is the molecular formula of RefChem:1056542?
The molecular formula of RefChem:1056542 is C29H30F4N2O9S.
What is the molecular weight of RefChem:1056542?
The molecular weight of RefChem:1056542 is 658.16 g/mol.
Where can I buy RefChem:1056542?
You can request a quote for RefChem:1056542 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1056542?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1056542 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.