Diethyl 3-amino-2-cyano-2-pentenedioate
TL;DR: Diethyl 3-amino-2-cyano-2-pentenedioate (CAS 28447-79-2) is a chemical compound with molecular formula C10H14N2O4 and molecular weight 226.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl (Z)-3-amino-2-cyanopent-2-enedioate
Also Known As: Tofacitinib Impurity 141, diethyl 3-amino-2-cyanopent-2-enedioate, Diethyl 3-amino-2-cyano-2-pentenedioate, (Z)-diethyl 3-amino-2-cyanopent-2-enedioate, diethyl (Z)-3-amino-2-cyanopent-2-enedioate
| Molecular Formula | C10H14N2O4 |
|---|---|
| Molecular Weight | 226.10 g/mol |
| LogP | 0.23908 |
| Topological Polar Surface Area | 102.41 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 226.09535 |
| Heavy Atoms | 16 |
| Complexity | 341.2184 |
Chemical Identifiers
| CAS Number | 28447-79-2 |
|---|---|
| SMILES | CCOC(=O)C/C(=C(\C#N)/C(=O)OCC)/N |
Product Overview
Diethyl 3-amino-2-cyano-2-pentenedioate (CAS 28447-79-2), with molecular formula C10H14N2O4 and molecular weight 226.10 g/mol. IUPAC: diethyl (Z)-3-amino-2-cyanopent-2-enedioate.
Chemical Property Profile of Diethyl 3-amino-2-cyano-2-pentenedioate
Property Insights of Diethyl 3-amino-2-cyano-2-pentenedioate
The XLogP value of 0.23908 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Diethyl 3-amino-2-cyano-2-pentenedioate. The TPSA of 102.41 Ų falls within the moderate polarity range, balancing permeability and solubility for Diethyl 3-amino-2-cyano-2-pentenedioate. Following Lipinski's Rule of Five, Diethyl 3-amino-2-cyano-2-pentenedioate has 1 hydrogen bond donor(s) and 6 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-amino-2-cyano-2-pentenedioate?
The CAS number of Diethyl 3-amino-2-cyano-2-pentenedioate is 28447-79-2.
What is the molecular formula of Diethyl 3-amino-2-cyano-2-pentenedioate?
The molecular formula of Diethyl 3-amino-2-cyano-2-pentenedioate is C10H14N2O4.
What is the molecular weight of Diethyl 3-amino-2-cyano-2-pentenedioate?
The molecular weight of Diethyl 3-amino-2-cyano-2-pentenedioate is 226.10 g/mol.
Where can I buy Diethyl 3-amino-2-cyano-2-pentenedioate?
You can request a quote for Diethyl 3-amino-2-cyano-2-pentenedioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diethyl 3-amino-2-cyano-2-pentenedioate?
Yes, KEHONG BIO provides custom synthesis services for Diethyl 3-amino-2-cyano-2-pentenedioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.