RefChem:1079359
TL;DR: RefChem:1079359 (CAS 86135-85-5) is a chemical compound with molecular formula C42H51N3O13S and molecular weight 837.31 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
bis((E)-but-2-enedioic acid);1-[2-[2-[4-[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone
Also Known As: Benzothiazole, 2,3-dihydro-3-acetyl-2-(2-(4-(4-(2-(3,4-dimethoxyphenyl)ethyl)-1-piperazinyl)butoxy)-5-methoxyphenyl)-, (E)-2-butenedioate (1:2), (E)-but-2-enedioic acid; 1-[2-[2-[4-[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone, RefChem:1079359
| Molecular Formula | C42H51N3O13S |
|---|---|
| Molecular Weight | 837.31 g/mol |
| LogP | 5.3127 |
| Topological Polar Surface Area | 212.91 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 17 |
| Exact Mass | 837.3143 |
| Heavy Atoms | 59 |
| Complexity | 1880.0974 |
Chemical Identifiers
| CAS Number | 86135-85-5 |
|---|---|
| SMILES | CC(=O)N1C2=CC=CC=C2SC1C3=C(C=CC(=C3)OC)OCCCCN4CCN(CC4)CCC5=CC(=C(C=C5)OC)OC.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1079359 (CAS 86135-85-5), with molecular formula C42H51N3O13S and molecular weight 837.31 g/mol. IUPAC: bis((E)-but-2-enedioic acid);1-[2-[2-[4-[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone.
Chemical Property Profile of RefChem:1079359
Property Insights of RefChem:1079359
The XLogP value of 5.3127 indicates that RefChem:1079359 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 212.91 Ų indicates high polarity, suggesting RefChem:1079359 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:1079359 has 4 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:1079359?
The CAS number of RefChem:1079359 is 86135-85-5.
What is the molecular formula of RefChem:1079359?
The molecular formula of RefChem:1079359 is C42H51N3O13S.
What is the molecular weight of RefChem:1079359?
The molecular weight of RefChem:1079359 is 837.31 g/mol.
Where can I buy RefChem:1079359?
You can request a quote for RefChem:1079359 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1079359?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1079359 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.