ethyl 3-chloro-2-cyano-2-butenoate
TL;DR: ethyl 3-chloro-2-cyano-2-butenoate (CAS 28784-39-6) is a chemical compound with molecular formula C29H30N2O3S3 and molecular weight 550.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
Also Known As: ethyl 3-chloro-2-cyano-2-butenoate, 3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate, 3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl, 3-(2-(2-((3-Ethyl-5-methylbenzo[d]thiazol-2(3H)-ylidene)methyl)but-1-en-1-yl)naphtho[1,2-d]thiazol-1-ium-1-yl)propane-1-sulfonate, 1-W-SULFOPROPYL-2-(2-ETHYL-3-(1-ETHYL-6-METHYL-1,3-BENZTHIAZOLIN-2-YLIDEN)-PROP-1-EN-1-YL)-NAPHTHO[5,4A]1,3-THIAZOLIUM-BETAINE
| Molecular Formula | C29H30N2O3S3 |
|---|---|
| Molecular Weight | 550.14 g/mol |
| LogP | 6.85272 |
| Topological Polar Surface Area | 64.32 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 8 |
| Exact Mass | 550.14185 |
| Heavy Atoms | 37 |
| Complexity | 1651.9993 |
Chemical Identifiers
| CAS Number | 28784-39-6 |
|---|---|
| SMILES | CCC(=CC1=[N+](C2=C(S1)C=CC3=CC=CC=C32)CCCS(=O)(=O)[O-])C=C4N(C5=C(S4)C=CC(=C5)C)CC |
Product Overview
ethyl 3-chloro-2-cyano-2-butenoate (CAS 28784-39-6), with molecular formula C29H30N2O3S3 and molecular weight 550.14 g/mol. IUPAC: 3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.
Chemical Property Profile of ethyl 3-chloro-2-cyano-2-butenoate
Property Insights of ethyl 3-chloro-2-cyano-2-butenoate
The XLogP value of 6.85272 indicates that ethyl 3-chloro-2-cyano-2-butenoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 64.32 Ų falls within the moderate polarity range, balancing permeability and solubility for ethyl 3-chloro-2-cyano-2-butenoate. Following Lipinski's Rule of Five, ethyl 3-chloro-2-cyano-2-butenoate has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ethyl 3-chloro-2-cyano-2-butenoate?
The CAS number of ethyl 3-chloro-2-cyano-2-butenoate is 28784-39-6.
What is the molecular formula of ethyl 3-chloro-2-cyano-2-butenoate?
The molecular formula of ethyl 3-chloro-2-cyano-2-butenoate is C29H30N2O3S3.
What is the molecular weight of ethyl 3-chloro-2-cyano-2-butenoate?
The molecular weight of ethyl 3-chloro-2-cyano-2-butenoate is 550.14 g/mol.
Where can I buy ethyl 3-chloro-2-cyano-2-butenoate?
You can request a quote for ethyl 3-chloro-2-cyano-2-butenoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl 3-chloro-2-cyano-2-butenoate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 3-chloro-2-cyano-2-butenoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.