RefChem:1087643
TL;DR: RefChem:1087643 (CAS 13451-61-1) is a chemical compound with molecular formula C30H38N2O7 and molecular weight 538.27 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 1-(2-morpholin-4-yl-2-phenylethyl)-4-phenylpiperidin-1-ium-4-carboxylate;(Z)-4-hydroxy-4-oxobut-2-enoate
Also Known As: Isonipecotic acid, 1-(beta-morpholinophenethyl)-4-phenyl-, ethyl ester, maleate (1:1), 1-(beta-Morpholinophenethyl)-4-phenylisonipecotic acid ethyl ester maleate (1:1), ethyl 1-(2-morpholin-4-yl-2-phenylethyl)-4-phenylpiperidin-1-ium-4-carboxylate; (Z)-4-hydroxy-4-oxobut-2-enoate, RefChem:1087643
| Molecular Formula | C30H38N2O7 |
|---|---|
| Molecular Weight | 538.27 g/mol |
| LogP | 0.6168 |
| Topological Polar Surface Area | 120.64 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Exact Mass | 538.2679 |
| Heavy Atoms | 39 |
| Complexity | 1061.0044 |
Chemical Identifiers
| CAS Number | 13451-61-1 |
|---|---|
| SMILES | CCOC(=O)C1(CC[NH+](CC1)CC(C2=CC=CC=C2)N3CCOCC3)C4=CC=CC=C4.C(=C\C(=O)[O-])\C(=O)O |
Product Overview
RefChem:1087643 (CAS 13451-61-1), with molecular formula C30H38N2O7 and molecular weight 538.27 g/mol. IUPAC: ethyl 1-(2-morpholin-4-yl-2-phenylethyl)-4-phenylpiperidin-1-ium-4-carboxylate;(Z)-4-hydroxy-4-oxobut-2-enoate.
Chemical Property Profile of RefChem:1087643
Property Insights of RefChem:1087643
The XLogP value of 0.6168 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:1087643. The TPSA of 120.64 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:1087643. Following Lipinski's Rule of Five, RefChem:1087643 has 2 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:1087643?
The CAS number of RefChem:1087643 is 13451-61-1.
What is the molecular formula of RefChem:1087643?
The molecular formula of RefChem:1087643 is C30H38N2O7.
What is the molecular weight of RefChem:1087643?
The molecular weight of RefChem:1087643 is 538.27 g/mol.
Where can I buy RefChem:1087643?
You can request a quote for RefChem:1087643 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1087643?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1087643 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.