RefChem:1056536
TL;DR: RefChem:1056536 (CAS 117596-45-9) is a chemical compound with molecular formula C28H33N3O9S and molecular weight 587.19 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-[2-(2-phenylsulfanylphenyl)ethanimidoyl]piperazin-1-yl]ethanol
Also Known As: 1-Piperazineethanol, 4-(1-imino-2-(2-(phenylthio)phenyl)ethyl)-, (Z)-2-butenedioate (salt), hydrate (1:2:1), But-2-enedioic Acid; 2-[4-[2-(2-phenylsulfanylphenyl)ethanimidoyl]piperazin-1-yl]ethanol, (E)-but-2-enedioic acid; 2-[4-[2-(2-phenylsulfanylphenyl)ethanimidoyl]piperazin-1-yl]ethanol, RefChem:1056536
| Molecular Formula | C28H33N3O9S |
|---|---|
| Molecular Weight | 587.19 g/mol |
| LogP | 2.39107 |
| Topological Polar Surface Area | 199.76 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 10 |
| Exact Mass | 587.1937 |
| Heavy Atoms | 41 |
| Complexity | 1145.2983 |
Chemical Identifiers
| CAS Number | 117596-45-9 |
|---|---|
| SMILES | C1N(CCN(C1)C(=N)CC2=CC=CC=C2SC3=CC=CC=C3)CCO.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1056536 (CAS 117596-45-9), with molecular formula C28H33N3O9S and molecular weight 587.19 g/mol. IUPAC: bis((E)-but-2-enedioic acid);2-[4-[2-(2-phenylsulfanylphenyl)ethanimidoyl]piperazin-1-yl]ethanol.
Chemical Property Profile of RefChem:1056536
Property Insights of RefChem:1056536
The XLogP value of 2.39107 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:1056536. The TPSA of 199.76 Ų indicates high polarity, suggesting RefChem:1056536 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:1056536 has 6 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:1056536?
The CAS number of RefChem:1056536 is 117596-45-9.
What is the molecular formula of RefChem:1056536?
The molecular formula of RefChem:1056536 is C28H33N3O9S.
What is the molecular weight of RefChem:1056536?
The molecular weight of RefChem:1056536 is 587.19 g/mol.
Where can I buy RefChem:1056536?
You can request a quote for RefChem:1056536 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1056536?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1056536 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.