1,2-Benzisothiazole-3-carboxylic acid
TL;DR: 1,2-Benzisothiazole-3-carboxylic acid (CAS 40991-34-2) is a chemical compound with molecular formula C8H5NO2S and molecular weight 179.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,2-benzothiazole-3-carboxylic acid
Also Known As: 1,2-benzothiazole-3-carboxylic acid, 1,2-Benzisothiazole-3-carboxylic acid, Acido 3-benzisotiazolcarbossilic, ChemDiv3_012970, benzisothiazole-3-carboxylic acid
| Molecular Formula | C8H5NO2S |
|---|---|
| Molecular Weight | 179.00 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 78.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 179.0041 |
| Heavy Atoms | 12 |
| Complexity | 197.0 |
Chemical Identifiers
| CAS Number | 40991-34-2 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C(=NS2)C(=O)O |
| InChIKey | KTORKRBAIRTBCP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,2-Benzisothiazole-3-carboxylic acid (CAS 40991-34-2), with molecular formula C8H5NO2S and molecular weight 179.00 g/mol. IUPAC: 1,2-benzothiazole-3-carboxylic acid.
Chemical Property Profile of 1,2-Benzisothiazole-3-carboxylic acid
Property Insights of 1,2-Benzisothiazole-3-carboxylic acid
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,2-Benzisothiazole-3-carboxylic acid. The TPSA of 78.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,2-Benzisothiazole-3-carboxylic acid. Following Lipinski's Rule of Five, 1,2-Benzisothiazole-3-carboxylic acid has 1 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-carboxylic acid?
The CAS number of 1,2-Benzisothiazole-3-carboxylic acid is 40991-34-2.
What is the molecular formula of 1,2-Benzisothiazole-3-carboxylic acid?
The molecular formula of 1,2-Benzisothiazole-3-carboxylic acid is C8H5NO2S.
What is the molecular weight of 1,2-Benzisothiazole-3-carboxylic acid?
The molecular weight of 1,2-Benzisothiazole-3-carboxylic acid is 179.00 g/mol.
Where can I buy 1,2-Benzisothiazole-3-carboxylic acid?
You can request a quote for 1,2-Benzisothiazole-3-carboxylic acid 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-carboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for 1,2-Benzisothiazole-3-carboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.