1,2-Benzisothiazole-3-acetic acid, methyl ester
TL;DR: 1,2-Benzisothiazole-3-acetic acid, methyl ester (CAS 29876-70-8) is a chemical compound with molecular formula C10H9NO2S and molecular weight 207.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-(1,2-benzothiazol-3-yl)acetate
Also Known As: 1,2-Benzisothiazole-3-acetic acid, methyl ester, methyl 1,2-benzisothiazole-3-acetate, methyl 2-(1,2-benzothiazol-3-yl)acetate, Methyl 1,2-benzisothiazol-3-ylacetate, Methyl 1,2-benzisothiazol-3-ylacetate #
| Molecular Formula | C10H9NO2S |
|---|---|
| Molecular Weight | 207.04 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 67.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 207.0354 |
| Heavy Atoms | 14 |
| Complexity | 222.0 |
Chemical Identifiers
| CAS Number | 29876-70-8 |
|---|---|
| SMILES | COC(=O)CC1=NSC2=CC=CC=C21 |
| InChIKey | WRZIEXYOQMHLNS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,2-Benzisothiazole-3-acetic acid, methyl ester (CAS 29876-70-8), with molecular formula C10H9NO2S and molecular weight 207.04 g/mol. IUPAC: methyl 2-(1,2-benzothiazol-3-yl)acetate.
Chemical Property Profile of 1,2-Benzisothiazole-3-acetic acid, methyl ester
Property Insights of 1,2-Benzisothiazole-3-acetic acid, methyl ester
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,2-Benzisothiazole-3-acetic acid, methyl ester. The TPSA of 67.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,2-Benzisothiazole-3-acetic acid, methyl ester. Following Lipinski's Rule of Five, 1,2-Benzisothiazole-3-acetic acid, methyl 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 1,2-Benzisothiazole-3-acetic acid, methyl ester?
The CAS number of 1,2-Benzisothiazole-3-acetic acid, methyl ester is 29876-70-8.
What is the molecular formula of 1,2-Benzisothiazole-3-acetic acid, methyl ester?
The molecular formula of 1,2-Benzisothiazole-3-acetic acid, methyl ester is C10H9NO2S.
What is the molecular weight of 1,2-Benzisothiazole-3-acetic acid, methyl ester?
The molecular weight of 1,2-Benzisothiazole-3-acetic acid, methyl ester is 207.04 g/mol.
Where can I buy 1,2-Benzisothiazole-3-acetic acid, methyl ester?
You can request a quote for 1,2-Benzisothiazole-3-acetic acid, methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,2-Benzisothiazole-3-acetic acid, methyl ester?
Yes, KEHONG BIO provides custom synthesis services for 1,2-Benzisothiazole-3-acetic acid, methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.