RefChem:1087631
TL;DR: RefChem:1087631 (CAS 13451-63-3) is a chemical compound with molecular formula C40H48N2O8 and molecular weight 684.34 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 1-[1-(4-ethoxycarbonyl-4-phenylpiperidin-1-ium-1-yl)-2-phenylethyl]-4-phenylpiperidine-4-carboxylate;(Z)-4-hydroxy-4-oxobut-2-enoate
Also Known As: 1,1'-(Phenylethylethylene)bis(4-phenylisonipecotic acid) diethyl ester maleate (1:1), Isonipecotic acid, 1,1'-(phenylethylene)bis(4-phenyl-, diethyl ester, maleate (1:1), ethyl 1-[1-(4-ethoxycarbonyl-4-phenylpiperidin-1-ium-1-yl)-2-phenylethyl]-4-phenylpiperidine-4-carboxylate; (Z)-4-hydroxy-4-oxobut-2-enoate, RefChem:1087631
| Molecular Formula | C40H48N2O8 |
|---|---|
| Molecular Weight | 684.34 g/mol |
| LogP | 2.709 |
| Topological Polar Surface Area | 137.71 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 12 |
| Exact Mass | 684.34106 |
| Heavy Atoms | 50 |
| Complexity | 1465.1067 |
Chemical Identifiers
| CAS Number | 13451-63-3 |
|---|---|
| SMILES | CCOC(=O)C1(CC[NH+](CC1)C(CC2=CC=CC=C2)N3CCC(CC3)(C4=CC=CC=C4)C(=O)OCC)C5=CC=CC=C5.C(=C\C(=O)[O-])\C(=O)O |
Product Overview
RefChem:1087631 (CAS 13451-63-3), with molecular formula C40H48N2O8 and molecular weight 684.34 g/mol. IUPAC: ethyl 1-[1-(4-ethoxycarbonyl-4-phenylpiperidin-1-ium-1-yl)-2-phenylethyl]-4-phenylpiperidine-4-carboxylate;(Z)-4-hydroxy-4-oxobut-2-enoate.
Chemical Property Profile of RefChem:1087631
Property Insights of RefChem:1087631
The XLogP value of 2.709 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:1087631. The TPSA of 137.71 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:1087631. Following Lipinski's Rule of Five, RefChem:1087631 has 2 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:1087631?
The CAS number of RefChem:1087631 is 13451-63-3.
What is the molecular formula of RefChem:1087631?
The molecular formula of RefChem:1087631 is C40H48N2O8.
What is the molecular weight of RefChem:1087631?
The molecular weight of RefChem:1087631 is 684.34 g/mol.
Where can I buy RefChem:1087631?
You can request a quote for RefChem:1087631 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1087631?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1087631 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.