2-Cyano-3-(4-nitro-phenylamino)-acrylic acid ethyl ester
TL;DR: 2-Cyano-3-(4-nitro-phenylamino)-acrylic acid ethyl ester (CAS 2458-24-4) is a chemical compound with molecular formula C12H11N3O4 and molecular weight 261.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-cyano-3-(4-nitroanilino)prop-2-enoate
Also Known As: NCIOpen2_002218, ethyl 2-cyano-3-(4-nitroanilino)prop-2-enoate, ethyl 2-cyano-3-[(4-nitrophenyl)amino]prop-2-enoate, 2-cyano-3-(4-nitrophenylamino)acrylic acid ethyl ester, 2-cyano-3-(4-nitro-phenylamino)-acrylic acid ethyl ester
| Molecular Formula | C12H11N3O4 |
|---|---|
| Molecular Weight | 261.07 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 108.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 261.07495 |
| Heavy Atoms | 19 |
| Complexity | 410.0 |
Chemical Identifiers
| CAS Number | 2458-24-4 |
|---|---|
| SMILES | CCOC(=O)C(=CNC1=CC=C(C=C1)[N+](=O)[O-])C#N |
| InChIKey | CRIVSDDAATXAGJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Cyano-3-(4-nitro-phenylamino)-acrylic acid ethyl ester (CAS 2458-24-4), with molecular formula C12H11N3O4 and molecular weight 261.07 g/mol. IUPAC: ethyl 2-cyano-3-(4-nitroanilino)prop-2-enoate.
Chemical Property Profile of 2-Cyano-3-(4-nitro-phenylamino)-acrylic acid ethyl ester
Property Insights of 2-Cyano-3-(4-nitro-phenylamino)-acrylic acid ethyl ester
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Cyano-3-(4-nitro-phenylamino)-acrylic acid ethyl ester. The TPSA of 108.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Cyano-3-(4-nitro-phenylamino)-acrylic acid ethyl ester. Following Lipinski's Rule of Five, 2-Cyano-3-(4-nitro-phenylamino)-acrylic acid ethyl ester 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 2-Cyano-3-(4-nitro-phenylamino)-acrylic acid ethyl ester?
The CAS number of 2-Cyano-3-(4-nitro-phenylamino)-acrylic acid ethyl ester is 2458-24-4.
What is the molecular formula of 2-Cyano-3-(4-nitro-phenylamino)-acrylic acid ethyl ester?
The molecular formula of 2-Cyano-3-(4-nitro-phenylamino)-acrylic acid ethyl ester is C12H11N3O4.
What is the molecular weight of 2-Cyano-3-(4-nitro-phenylamino)-acrylic acid ethyl ester?
The molecular weight of 2-Cyano-3-(4-nitro-phenylamino)-acrylic acid ethyl ester is 261.07 g/mol.
Where can I buy 2-Cyano-3-(4-nitro-phenylamino)-acrylic acid ethyl ester?
You can request a quote for 2-Cyano-3-(4-nitro-phenylamino)-acrylic acid 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-Cyano-3-(4-nitro-phenylamino)-acrylic acid ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for 2-Cyano-3-(4-nitro-phenylamino)-acrylic acid ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.