M1001 - ≥99% , CAS No.874590-32-6

CAS: 874590-32-6 Cat. No.: M412690 Formula: C₁₇H₁₇N₃O₂S Molecular Weight: 327.4

GRADE & PURITY ≥99%

Synonyms

1,​2-​Benzisothiazol-​3-​amine,N-​[2-​(1-​pyrrolidinyl)​phenyl]​-​,1,​1-​dioxide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

M1001 M1001 is a weak agonist of hypoxia-inducible factor-2α (HIF-2α) that binds to the HIF-2α PAS-B domain with Kd of 667 nM.

Targets

HIF-2α PAS-B domain (Cell-free assay) 667 nM(Kd)

Specifications

Synonyms

1,​2-​Benzisothiazol-​3-​amine,N-​[2-​(1-​pyrrolidinyl)​phenyl]​-​,1,​1-​dioxide

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

M1001 is a weak agonist of hypoxia-inducible factor-2α (HIF-2α) that binds to the HIF-2α PAS-B domain with Kd of 667 nM.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

AGONIST

Purity

≥99%

Product Properties

• alogp: 2.173
• hba_count: 3
• hbd_count: 1
• rotatable_bond: 3

Names and Identifiers

• Pubchem Sid: 488195020
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195020
• Canonical Smiles: C1CCN(C1)C2=CC=CC=C2NC3=NS(=O)(=O)C4=CC=CC=C43
• IUPAC Name: 1,1-dioxo-N-(2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-amine
• InChIKey: LONXCUOJVJLTIP-UHFFFAOYSA-N
• INCHI: 1S/C17H17N3O2S/c21-23(22)16-10-4-1-7-13(16)17(19-23)18-14-8-2-3-9-15(14)20-11-5-6-12-20/h1-4,7-10H,5-6,11-12H2,(H,18,19)
• Isomeric SMILES: C1CCN(C1)C2=CC=CC=C2NC3=NS(=O)(=O)C4=CC=CC=C43
• Molecular Weight: 327.4
• Reaxy-Rn: 34153111
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=34153111&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Benzothiazoles Dialkylarylamines Aniline and substituted anilines Imidolactams Pyrroles Organosulfonic acids and derivatives Azacyclic compounds Amidines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-phenylpyrrolidine - 1,2-benzothiazole - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Imidolactam - Benzenoid - Monocyclic benzene moiety - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Pyrrole - Tertiary amine - Amidine - Azacycle - Amine - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: Solubility (25°C) In vitro DMSO: 65 mg/mL (198.53 mM); Water: Insoluble; Ethanol: Insoluble
• dmso_mg_max_solubility: 65
• dmso_mM_max_solubility: 198.533903481979
• water_mg_max_solubility: ＜1
• Molecular Weight: 327.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 327.104 Da
• Monoisotopic Mass: 327.104 Da
• Topological Polar Surface Area: 70.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 563.000
• 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: 1

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. 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 874590-32-6, the molecular formula is C17H17N3O2S, and the molecular weight is 327.4 g/mol. InChIKey LONXCUOJVJLTIP-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.