RefChem:1096053
TL;DR: RefChem:1096053 (CAS 112446-64-7) is a chemical compound with molecular formula C27H31BrN2O8S and molecular weight 622.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine;bis((E)-but-2-enedioic acid)
Also Known As: 4-(1-(5-Bromo-2-(phenylthio)phenyl)ethyl)-1-methylpiperazine bismaleate, Piperazine, 4-(1-(5-bromo-2-(phenylthio)phenyl)ethyl)-1-methyl-, (Z)-2-butenedioate (1:2), 1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine; (E)-but-2-enedioic acid, RefChem:1096053
| Molecular Formula | C27H31BrN2O8S |
|---|---|
| Molecular Weight | 622.10 g/mol |
| LogP | 4.3323 |
| Topological Polar Surface Area | 155.68 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 8 |
| Exact Mass | 622.09845 |
| Heavy Atoms | 39 |
| Complexity | 1099.632 |
Chemical Identifiers
| CAS Number | 112446-64-7 |
|---|---|
| SMILES | CC(N1CCN(CC1)C)C2=C(C=CC(=C2)Br)SC3=CC=CC=C3.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1096053 (CAS 112446-64-7), with molecular formula C27H31BrN2O8S and molecular weight 622.10 g/mol. IUPAC: 1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine;bis((E)-but-2-enedioic acid).
Chemical Property Profile of RefChem:1096053
Property Insights of RefChem:1096053
The XLogP value of 4.3323 indicates that RefChem:1096053 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 155.68 Ų indicates high polarity, suggesting RefChem:1096053 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:1096053 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:1096053?
The CAS number of RefChem:1096053 is 112446-64-7.
What is the molecular formula of RefChem:1096053?
The molecular formula of RefChem:1096053 is C27H31BrN2O8S.
What is the molecular weight of RefChem:1096053?
The molecular weight of RefChem:1096053 is 622.10 g/mol.
Where can I buy RefChem:1096053?
You can request a quote for RefChem:1096053 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1096053?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1096053 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.