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Diethyl[2-(2-phenylbutyroyloxy)ethyl]ammonium dihydrogen citrate
TL;DR: Diethyl[2-(2-phenylbutyroyloxy)ethyl]ammonium dihydrogen citrate (CAS 13900-12-4) is a chemical compound with molecular formula C22H33NO9 and molecular weight 455.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(diethylamino)ethyl 2-phenylbutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
Also Known As: Butetamate citrate, Convenil, pertix{citrate}, Butethamate citrate, Butethamate citrate salt
| Molecular Formula | C22H33NO9 |
|---|---|
| Molecular Weight | 455.22 g/mol |
| LogP | 1.82 |
| Topological Polar Surface Area | 162.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 14 |
| Exact Mass | 455.21555 |
| Heavy Atoms | 32 |
| Complexity | 473.0 |
| Solubility | >68.3 [ug/mL] (The mean of the results at pH 7.4) |
Chemical Identifiers
| CAS Number | 13900-12-4 |
|---|---|
| SMILES | CCC(C1=CC=CC=C1)C(=O)OCCN(CC)CC.C(C(=O)O)C(CC(=O)O)(C(=O)O)O |
| InChIKey | VVNURWKSPYZZCI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Diethyl[2-(2-phenylbutyroyloxy)ethyl]ammonium dihydrogen citrate (CAS 13900-12-4), with molecular formula C22H33NO9 and molecular weight 455.22 g/mol. IUPAC: 2-(diethylamino)ethyl 2-phenylbutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid.
Chemical Property Profile of Diethyl[2-(2-phenylbutyroyloxy)ethyl]ammonium dihydrogen citrate
Property Insights of Diethyl[2-(2-phenylbutyroyloxy)ethyl]ammonium dihydrogen citrate
The XLogP value of 1.82 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Diethyl[2-(2-phenylbutyroyloxy)ethyl]ammonium dihydrogen citrate. The TPSA of 162.0 Ų indicates high polarity, suggesting Diethyl[2-(2-phenylbutyroyloxy)ethyl]ammonium dihydrogen citrate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Diethyl[2-(2-phenylbutyroyloxy)ethyl]ammonium dihydrogen citrate has 4 hydrogen bond donor(s) and 10 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 Diethyl[2-(2-phenylbutyroyloxy)ethyl]ammonium dihydrogen citrate?
The CAS number of Diethyl[2-(2-phenylbutyroyloxy)ethyl]ammonium dihydrogen citrate is 13900-12-4.
What is the molecular formula of Diethyl[2-(2-phenylbutyroyloxy)ethyl]ammonium dihydrogen citrate?
The molecular formula of Diethyl[2-(2-phenylbutyroyloxy)ethyl]ammonium dihydrogen citrate is C22H33NO9.
What is the molecular weight of Diethyl[2-(2-phenylbutyroyloxy)ethyl]ammonium dihydrogen citrate?
The molecular weight of Diethyl[2-(2-phenylbutyroyloxy)ethyl]ammonium dihydrogen citrate is 455.22 g/mol.
Where can I buy Diethyl[2-(2-phenylbutyroyloxy)ethyl]ammonium dihydrogen citrate?
You can request a quote for Diethyl[2-(2-phenylbutyroyloxy)ethyl]ammonium dihydrogen citrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diethyl[2-(2-phenylbutyroyloxy)ethyl]ammonium dihydrogen citrate?
Yes, KEHONG BIO provides custom synthesis services for Diethyl[2-(2-phenylbutyroyloxy)ethyl]ammonium dihydrogen citrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.