Isoxazole, 5-phenyl-3-(2-piperidinoethyl)-, citrate
TL;DR: Isoxazole, 5-phenyl-3-(2-piperidinoethyl)-, citrate (CAS 985-84-2) is a chemical compound with molecular formula C22H28N2O8 and molecular weight 448.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;5-phenyl-3-(2-piperidin-1-ium-1-ylethyl)-1,2-oxazole
Also Known As: 3-(2-Piperidinoethyl)-5-phenylisoxazole citrate, ISOXAZOLE, 5-PHENYL-3-(2-PIPERIDINOETHYL)-, CITRATE, 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;5-phenyl-3-(2-piperidin-1-ium-1-ylethyl)-1,2-oxazole, 1-[2-(5-Phenyl-1,2-oxazol-3-yl)ethyl]piperidin-1-ium 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate, 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate; 5-phenyl-3-(2-piperidin-1-ium-1-ylethyl)-1,2-oxazole
| Molecular Formula | C22H28N2O8 |
|---|---|
| Molecular Weight | 448.18 g/mol |
| LogP | -0.63 |
| Topological Polar Surface Area | 165.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 8 |
| Exact Mass | 448.18457 |
| Heavy Atoms | 32 |
| Complexity | 481.0 |
Chemical Identifiers
| CAS Number | 985-84-2 |
|---|---|
| SMILES | C1CC[NH+](CC1)CCC2=NOC(=C2)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O |
| InChIKey | PVXAECMKNYIEOD-UHFFFAOYSA-N |
Product Overview
Isoxazole, 5-phenyl-3-(2-piperidinoethyl)-, citrate (CAS 985-84-2), with molecular formula C22H28N2O8 and molecular weight 448.18 g/mol. IUPAC: 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;5-phenyl-3-(2-piperidin-1-ium-1-ylethyl)-1,2-oxazole.
Chemical Property Profile of Isoxazole, 5-phenyl-3-(2-piperidinoethyl)-, citrate
Property Insights of Isoxazole, 5-phenyl-3-(2-piperidinoethyl)-, citrate
The XLogP value of -0.63 indicates that Isoxazole, 5-phenyl-3-(2-piperidinoethyl)-, citrate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 165.0 Ų indicates high polarity, suggesting Isoxazole, 5-phenyl-3-(2-piperidinoethyl)-, citrate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Isoxazole, 5-phenyl-3-(2-piperidinoethyl)-, citrate has 4 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Isoxazole, 5-phenyl-3-(2-piperidinoethyl)-, citrate?
The CAS number of Isoxazole, 5-phenyl-3-(2-piperidinoethyl)-, citrate is 985-84-2.
What is the molecular formula of Isoxazole, 5-phenyl-3-(2-piperidinoethyl)-, citrate?
The molecular formula of Isoxazole, 5-phenyl-3-(2-piperidinoethyl)-, citrate is C22H28N2O8.
What is the molecular weight of Isoxazole, 5-phenyl-3-(2-piperidinoethyl)-, citrate?
The molecular weight of Isoxazole, 5-phenyl-3-(2-piperidinoethyl)-, citrate is 448.18 g/mol.
Where can I buy Isoxazole, 5-phenyl-3-(2-piperidinoethyl)-, citrate?
You can request a quote for Isoxazole, 5-phenyl-3-(2-piperidinoethyl)-, citrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isoxazole, 5-phenyl-3-(2-piperidinoethyl)-, citrate?
Yes, KEHONG BIO provides custom synthesis services for Isoxazole, 5-phenyl-3-(2-piperidinoethyl)-, citrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.