Diethyl 3-aminoglutaconate
TL;DR: Diethyl 3-aminoglutaconate (CAS 54889-50-8) is a chemical compound with molecular formula C9H15NO4 and molecular weight 201.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl 3-aminopent-2-enedioate
Also Known As: Diethyl 3-aminoglutaconate, diethyl 3-aminopent-2-enedioate
| Molecular Formula | C9H15NO4 |
|---|---|
| Molecular Weight | 201.10 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 78.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 201.10011 |
| Heavy Atoms | 14 |
| Complexity | 235.0 |
Chemical Identifiers
| CAS Number | 54889-50-8 |
|---|---|
| SMILES | CCOC(=O)CC(=CC(=O)OCC)N |
| InChIKey | OKSCSBYHIMCKQY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Diethyl 3-aminoglutaconate (CAS 54889-50-8), with molecular formula C9H15NO4 and molecular weight 201.10 g/mol. IUPAC: diethyl 3-aminopent-2-enedioate.
Chemical Property Profile of Diethyl 3-aminoglutaconate
Property Insights of Diethyl 3-aminoglutaconate
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Diethyl 3-aminoglutaconate. The TPSA of 78.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Diethyl 3-aminoglutaconate. Following Lipinski's Rule of Five, Diethyl 3-aminoglutaconate has 1 hydrogen bond donor(s) and 5 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 3-aminoglutaconate?
The CAS number of Diethyl 3-aminoglutaconate is 54889-50-8.
What is the molecular formula of Diethyl 3-aminoglutaconate?
The molecular formula of Diethyl 3-aminoglutaconate is C9H15NO4.
What is the molecular weight of Diethyl 3-aminoglutaconate?
The molecular weight of Diethyl 3-aminoglutaconate is 201.10 g/mol.
Where can I buy Diethyl 3-aminoglutaconate?
You can request a quote for Diethyl 3-aminoglutaconate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diethyl 3-aminoglutaconate?
Yes, KEHONG BIO provides custom synthesis services for Diethyl 3-aminoglutaconate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.