RefChem:1082513
TL;DR: RefChem:1082513 (CAS 84916-44-9) is a chemical compound with molecular formula C36H44N4O12 and molecular weight 724.30 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-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate
Also Known As: N-Phenethyl 2-bromobenzenesulphonamide, Cyclohexanecarboxylic acid, 1-((1,3,3a,4,7,7a-hexahydro-1,3-dioxo-4,7-methano-2H-isoindol-2-2-yl)methyl)-2-(4-(2-pyridinyl)-1-piperazinyl)ethyl ester, (Z)-2-butenedioate (1:2), (E)-but-2-enedioic acid;[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate, RefChem:1082513
| Molecular Formula | C36H44N4O12 |
|---|---|
| Molecular Weight | 724.30 g/mol |
| LogP | 1.9264 |
| Topological Polar Surface Area | 232.25 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 11 |
| Exact Mass | 724.2956 |
| Heavy Atoms | 52 |
| Complexity | 1467.573 |
Chemical Identifiers
| CAS Number | 84916-44-9 |
|---|---|
| SMILES | C1CCC(CC1)C(=O)OC(CN2C(=O)C3C(C2=O)C4C=CC3C4)CN5CCN(CC5)C6=CC=CC=N6.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1082513 (CAS 84916-44-9), with molecular formula C36H44N4O12 and molecular weight 724.30 g/mol. IUPAC: bis((E)-but-2-enedioic acid);[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate.
Chemical Property Profile of RefChem:1082513
Property Insights of RefChem:1082513
The XLogP value of 1.9264 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:1082513. The TPSA of 232.25 Ų indicates high polarity, suggesting RefChem:1082513 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:1082513 has 4 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:1082513?
The CAS number of RefChem:1082513 is 84916-44-9.
What is the molecular formula of RefChem:1082513?
The molecular formula of RefChem:1082513 is C36H44N4O12.
What is the molecular weight of RefChem:1082513?
The molecular weight of RefChem:1082513 is 724.30 g/mol.
Where can I buy RefChem:1082513?
You can request a quote for RefChem:1082513 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1082513?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1082513 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.