1,2-Benzisothiazole-3-propanoic acid
TL;DR: 1,2-Benzisothiazole-3-propanoic acid (CAS 50565-45-2) 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.
3-(1,2-benzothiazol-3-yl)propanoic acid
Also Known As: 1,2-Benzisothiazole-3-propanoic acid, 3-(3-Benzisothiazole)propionic acid, 1,2-Benzisothiazole-3-propionic acid, 3-(1,2-benzothiazol-3-yl)propanoic acid, 3-(1,2-Benzisothiazol-3-yl)propanoic acid #
| Molecular Formula | C10H9NO2S |
|---|---|
| Molecular Weight | 207.04 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 78.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 207.0354 |
| Heavy Atoms | 14 |
| Complexity | 222.0 |
Chemical Identifiers
| CAS Number | 50565-45-2 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C(=NS2)CCC(=O)O |
| InChIKey | KFKAZVYTVQXBRL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,2-Benzisothiazole-3-propanoic acid (CAS 50565-45-2), with molecular formula C10H9NO2S and molecular weight 207.04 g/mol. IUPAC: 3-(1,2-benzothiazol-3-yl)propanoic acid.
Chemical Property Profile of 1,2-Benzisothiazole-3-propanoic acid
Property Insights of 1,2-Benzisothiazole-3-propanoic acid
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,2-Benzisothiazole-3-propanoic acid. The TPSA of 78.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,2-Benzisothiazole-3-propanoic acid. Following Lipinski's Rule of Five, 1,2-Benzisothiazole-3-propanoic 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-propanoic acid?
The CAS number of 1,2-Benzisothiazole-3-propanoic acid is 50565-45-2.
What is the molecular formula of 1,2-Benzisothiazole-3-propanoic acid?
The molecular formula of 1,2-Benzisothiazole-3-propanoic acid is C10H9NO2S.
What is the molecular weight of 1,2-Benzisothiazole-3-propanoic acid?
The molecular weight of 1,2-Benzisothiazole-3-propanoic acid is 207.04 g/mol.
Where can I buy 1,2-Benzisothiazole-3-propanoic acid?
You can request a quote for 1,2-Benzisothiazole-3-propanoic 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-propanoic acid?
Yes, KEHONG BIO provides custom synthesis services for 1,2-Benzisothiazole-3-propanoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.