Ethyl 1,2-benzisothiazol-3-yl(cyano)acetate
TL;DR: Ethyl 1,2-benzisothiazol-3-yl(cyano)acetate (CAS 29920-13-6) is a chemical compound with molecular formula C12H10N2O2S and molecular weight 246.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-(1,2-benzothiazol-3-yl)-2-cyanoacetate
Also Known As: ethyl 1,2-benzisothiazol-3-yl(cyano)acetate, ethyl 2-(1,2-benzothiazol-3-yl)-2-cyanoacetate, Ethyl 2-(benzo[d]isothiazol-3-yl)-2-cyanoacetate, AA-516/33240018
| Molecular Formula | C12H10N2O2S |
|---|---|
| Molecular Weight | 246.05 g/mol |
| LogP | 2.46658 |
| Topological Polar Surface Area | 62.98 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 246.0463 |
| Heavy Atoms | 17 |
| Complexity | 585.4483 |
Chemical Identifiers
| CAS Number | 29920-13-6 |
|---|---|
| SMILES | CCOC(=O)C(C#N)C1=NSC2=CC=CC=C21 |
Product Overview
Ethyl 1,2-benzisothiazol-3-yl(cyano)acetate (CAS 29920-13-6), with molecular formula C12H10N2O2S and molecular weight 246.05 g/mol. IUPAC: ethyl 2-(1,2-benzothiazol-3-yl)-2-cyanoacetate.
Chemical Property Profile of Ethyl 1,2-benzisothiazol-3-yl(cyano)acetate
Property Insights of Ethyl 1,2-benzisothiazol-3-yl(cyano)acetate
The XLogP value of 2.46658 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 1,2-benzisothiazol-3-yl(cyano)acetate. The TPSA of 62.98 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 1,2-benzisothiazol-3-yl(cyano)acetate. Following Lipinski's Rule of Five, Ethyl 1,2-benzisothiazol-3-yl(cyano)acetate has 0 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 1,2-benzisothiazol-3-yl(cyano)acetate?
The CAS number of Ethyl 1,2-benzisothiazol-3-yl(cyano)acetate is 29920-13-6.
What is the molecular formula of Ethyl 1,2-benzisothiazol-3-yl(cyano)acetate?
The molecular formula of Ethyl 1,2-benzisothiazol-3-yl(cyano)acetate is C12H10N2O2S.
What is the molecular weight of Ethyl 1,2-benzisothiazol-3-yl(cyano)acetate?
The molecular weight of Ethyl 1,2-benzisothiazol-3-yl(cyano)acetate is 246.05 g/mol.
Where can I buy Ethyl 1,2-benzisothiazol-3-yl(cyano)acetate?
You can request a quote for Ethyl 1,2-benzisothiazol-3-yl(cyano)acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 1,2-benzisothiazol-3-yl(cyano)acetate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 1,2-benzisothiazol-3-yl(cyano)acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.