2-Propenoic acid, 2-cyano-3-ethoxy-, ethyl ester
TL;DR: 2-Propenoic acid, 2-cyano-3-ethoxy-, ethyl ester (CAS 94-05-3) is a chemical compound with molecular formula C8H11NO3 and molecular weight 169.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-cyano-3-ethoxyprop-2-enoate
Also Known As: Ethyl (ethoxymethylene)cyanoacetate, 1-Bromobutane, (E)-ethyl 2-cyano-3-ethoxyacrylate, Ethyl 2-cyano-3-ethoxyacrylate, Neratinib Impurity 52
| Molecular Formula | C8H11NO3 |
|---|---|
| Molecular Weight | 169.07 g/mol |
| LogP | 1.0 |
| Topological Polar Surface Area | 59.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 169.0739 |
| Heavy Atoms | 12 |
| Complexity | 224.0 |
Chemical Identifiers
| CAS Number | 94-05-3 |
|---|---|
| SMILES | CCOC=C(C#N)C(=O)OCC |
| InChIKey | KTMGNAIGXYODKQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Propenoic acid, 2-cyano-3-ethoxy-, ethyl ester (CAS 94-05-3), with molecular formula C8H11NO3 and molecular weight 169.07 g/mol. IUPAC: ethyl 2-cyano-3-ethoxyprop-2-enoate.
Chemical Property Profile of 2-Propenoic acid, 2-cyano-3-ethoxy-, ethyl ester
Property Insights of 2-Propenoic acid, 2-cyano-3-ethoxy-, ethyl ester
The XLogP value of 1.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Propenoic acid, 2-cyano-3-ethoxy-, ethyl ester. With a topological polar surface area (TPSA) of 59.3 Ų, 2-Propenoic acid, 2-cyano-3-ethoxy-, ethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Propenoic acid, 2-cyano-3-ethoxy-, ethyl ester has 0 hydrogen bond donor(s) and 4 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 2-Propenoic acid, 2-cyano-3-ethoxy-, ethyl ester?
The CAS number of 2-Propenoic acid, 2-cyano-3-ethoxy-, ethyl ester is 94-05-3.
What is the molecular formula of 2-Propenoic acid, 2-cyano-3-ethoxy-, ethyl ester?
The molecular formula of 2-Propenoic acid, 2-cyano-3-ethoxy-, ethyl ester is C8H11NO3.
What is the molecular weight of 2-Propenoic acid, 2-cyano-3-ethoxy-, ethyl ester?
The molecular weight of 2-Propenoic acid, 2-cyano-3-ethoxy-, ethyl ester is 169.07 g/mol.
Where can I buy 2-Propenoic acid, 2-cyano-3-ethoxy-, ethyl ester?
You can request a quote for 2-Propenoic acid, 2-cyano-3-ethoxy-, ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Propenoic acid, 2-cyano-3-ethoxy-, ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for 2-Propenoic acid, 2-cyano-3-ethoxy-, ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.