RefChem:1096056
TL;DR: RefChem:1096056 (CAS 112446-51-2) is a chemical compound with molecular formula C27H29Cl3N2O8S and molecular weight 646.07104 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
bis((E)-but-2-enedioic acid);1-[1-[5-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]ethyl]-4-methylpiperazine
Also Known As: Acetic acid,(phenylthio)-,phenyl ester, Piperazine, 4-(1-(5-chloro-2-((3,4-dichlorophenyl)thio)phenyl)ethyl)-1-methyl-, (Z)-2-butenedioate, hydrate (1:2:1), (E)-but-2-enedioic acid; 1-[1-[5-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]ethyl]-4-methylpiperazine, 1-{1-[5-Chloro-2-(3,4-dichloro-phenylsulfanyl)-phenyl]-ethyl}-4-methyl-piperazine; compound with (Z)-but-2-enedioic acid
Technical Specifications
| Molecular Formula | C27H29Cl3N2O8S |
| Molecular Weight | 646.07104 g/mol |
| XLogP | 5.53 |
| Topological Polar Surface Area (TPSA) | 181.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 8 |
| Exact Mass | 646.07104 Da |
| Heavy Atoms | 41 |
| Complexity | 538.0 |
| SMILES | CC(N1CCN(CC1)C)C2=C(C=CC(=C2)Cl)SC3=CC(=C(C=C3)Cl)Cl.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O |
| InChIKey | KGUXIDIYMUKSOI-LVEZLNDCSA-N |
Chemical Property Profile of RefChem:1096056
Property Insights of RefChem:1096056
The XLogP value of 5.53 indicates that RefChem:1096056 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 181.0 Ų indicates high polarity, suggesting RefChem:1096056 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:1096056 has 4 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of RefChem:1096056?
The CAS number of RefChem:1096056 is 112446-51-2.
What is the molecular formula of RefChem:1096056?
The molecular formula of RefChem:1096056 is C27H29Cl3N2O8S.
What is the molecular weight of RefChem:1096056?
The molecular weight of RefChem:1096056 is 646.07104 g/mol.
Where can I buy RefChem:1096056?
You can request a quote for RefChem:1096056 directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for RefChem:1096056?
Yes, CoreyChem provides custom synthesis services for RefChem:1096056 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.