Ethyl 3-(benzylamino)-2-cyano-3-mercaptoacrylate
TL;DR: Ethyl 3-(benzylamino)-2-cyano-3-mercaptoacrylate (CAS 54968-96-6) is a chemical compound with molecular formula C13H14N2O2S and molecular weight 262.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-(benzylamino)-2-cyano-3-sulfanylprop-2-enoate
Also Known As: ethyl 3-(benzylamino)-2-cyano-3-mercaptoacrylate, ethyl 3-(benzylamino)-2-cyano-3-sulfanylprop-2-enoate, Ethyl 3-(benzylamino)-2-cyano-3-sulfanyl-prop-2-enoate
| Molecular Formula | C13H14N2O2S |
|---|---|
| Molecular Weight | 262.08 g/mol |
| LogP | 2.00428 |
| Topological Polar Surface Area | 62.12 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 262.0776 |
| Heavy Atoms | 18 |
| Complexity | 477.51465 |
Chemical Identifiers
| CAS Number | 54968-96-6 |
|---|---|
| SMILES | CCOC(=O)C(=C(NCC1=CC=CC=C1)S)C#N |
Product Overview
Ethyl 3-(benzylamino)-2-cyano-3-mercaptoacrylate (CAS 54968-96-6), with molecular formula C13H14N2O2S and molecular weight 262.08 g/mol. IUPAC: ethyl 3-(benzylamino)-2-cyano-3-sulfanylprop-2-enoate.
Chemical Property Profile of Ethyl 3-(benzylamino)-2-cyano-3-mercaptoacrylate
Property Insights of Ethyl 3-(benzylamino)-2-cyano-3-mercaptoacrylate
The XLogP value of 2.00428 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 3-(benzylamino)-2-cyano-3-mercaptoacrylate. The TPSA of 62.12 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 3-(benzylamino)-2-cyano-3-mercaptoacrylate. Following Lipinski's Rule of Five, Ethyl 3-(benzylamino)-2-cyano-3-mercaptoacrylate has 2 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 Ethyl 3-(benzylamino)-2-cyano-3-mercaptoacrylate?
The CAS number of Ethyl 3-(benzylamino)-2-cyano-3-mercaptoacrylate is 54968-96-6.
What is the molecular formula of Ethyl 3-(benzylamino)-2-cyano-3-mercaptoacrylate?
The molecular formula of Ethyl 3-(benzylamino)-2-cyano-3-mercaptoacrylate is C13H14N2O2S.
What is the molecular weight of Ethyl 3-(benzylamino)-2-cyano-3-mercaptoacrylate?
The molecular weight of Ethyl 3-(benzylamino)-2-cyano-3-mercaptoacrylate is 262.08 g/mol.
Where can I buy Ethyl 3-(benzylamino)-2-cyano-3-mercaptoacrylate?
You can request a quote for Ethyl 3-(benzylamino)-2-cyano-3-mercaptoacrylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 3-(benzylamino)-2-cyano-3-mercaptoacrylate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 3-(benzylamino)-2-cyano-3-mercaptoacrylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.