M62812 - ≥98%(HPLC) , CAS No.613263-00-6

CAS: 613263-00-6 Cat. No.: M287199 Formula: C₁₃H₁₁N₃OS•2HCl Molecular Weight: 330.23 PubChem CID: 44224214

GRADE & PURITY ≥98%(HPLC)

Synonyms

1,2-Benzisothiazol-3-amine, 6-(2-aminophenoxy)-, hydrochloride (1:2) | 6-(2-Aminophenoxy)-1,2-benzisothiazol-3-amine hydrochloride (1:2) | 6-(2-Aminophenoxy)benzo(d)isothiazol-3-amine dihydrochloride | HY-103639A | 1,2-Benzisothiazol-3-amine, 6-(2-aminoph

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

1,2-Benzisothiazol-3-amine, 6-(2-aminophenoxy)-, hydrochloride (1:2) | 6-(2-Aminophenoxy)-1,2-benzisothiazol-3-amine hydrochloride (1:2) | 6-(2-Aminophenoxy)benzo(d)isothiazol-3-amine dihydrochloride | HY-103639A | 1,2-Benzisothiazol-3-amine, 6-(2-aminoph

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

TLR4 inhibitor. Inhibits LPS-induced NF-κB activation in HEK293 cells (IC50= 2.4 μg/mL). Also inhibits LPS-induced cytokine production and procoagulant effects in PBMCs and HUVECs. Prolongs survival in a mouse septic shock model.

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)N)OC2=CC3=C(C=C2)C(=NS3)N.Cl.Cl
• IUPAC Name: 6-(2-aminophenoxy)-1,2-benzothiazol-3-amine;dihydrochloride
• InChIKey: SMTKPLISDFNJDJ-UHFFFAOYSA-N
• INCHI: 1S/C13H11N3OS.2ClH/c14-10-3-1-2-4-11(10)17-8-5-6-9-12(7-8)18-16-13(9)15;;/h1-7H,14H2,(H2,15,16);2*1H
• Isomeric SMILES: C1=CC=C(C(=C1)N)OC2=CC3=C(C=C2)C(=NS3)N.Cl.Cl
• PubChem CID: 44224214
• Molecular Weight: 330.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Benzothiazoles Phenoxy compounds Phenol ethers Aniline and substituted anilines Imidolactams Aminothiazoles Heteroaromatic compounds Azacyclic compounds Primary amines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diaryl ether - 1,2-benzothiazole - Phenoxy compound - Phenol ether - Aniline or substituted anilines - Imidolactam - Benzenoid - 1,2-thiazolamine - Monocyclic benzene moiety - Thiazole - Azole - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Hydrochloride - Primary amine - Organonitrogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 33.02, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 16.51, Max Conc. mM: 50
• Molecular Weight: 330.200 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 329.016 Da
• Monoisotopic Mass: 329.016 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 291.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3

Frequently Asked Questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 613263-00-6, the molecular formula is C13H13Cl2N3OS, and the molecular weight is 330.23 g/mol. InChIKey SMTKPLISDFNJDJ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.