HIF-2α-IN-2(mixture of isomers) - ≥98% , CAS No.1672666-82-8

CAS: 1672666-82-8 Cat. No.: H412804 Molecular Weight: 365.35

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

HIF-2α-IN-2 is an inhibitor of hypoxia-inducible factors (HIF-2α) with IC50 of 16 nM in scintillation proximity assay (SPA).

Specifications

Specifications & Purity

≥98%

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

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)C1=C2C(C(CC2=C(C=C1)OC3=CC(=CC(=C3)C#N)F)F)O
• IUPAC Name: 3-fluoro-5-[(2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile
• InChIKey: GTHLUQQEKIJSME-UHFFFAOYSA-N
• INCHI: 1S/C17H13F2NO4S/c1-25(22,23)15-3-2-14(12-7-13(19)17(21)16(12)15)24-11-5-9(8-20)4-10(18)6-11/h2-6,13,17,21H,7H2,1H3
• Isomeric SMILES: CS(=O)(=O)C1=C2C(C(CC2=C(C=C1)OC3=CC(=CC(=C3)C#N)F)F)O
• Molecular Weight: 365.35
• Reaxy-Rn: 27952326
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27952326&ln=

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: Indanes Phenoxy compounds Phenol ethers Benzonitriles Fluorobenzenes Aryl fluorides Sulfones Secondary alcohols Fluorohydrins Nitriles Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Diaryl ether - Indane - Phenoxy compound - Phenol ether - Benzonitrile - Halobenzene - Fluorobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Sulfonyl - Sulfone - Secondary alcohol - Halohydrin - Fluorohydrin - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Alcohol - Aromatic homopolycyclic 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: DMSO: 100 mg/mL (273.71 mM), Need ultrasonic
• Molecular Weight: 365.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 365.053 Da
• Monoisotopic Mass: 365.053 Da
• Topological Polar Surface Area: 95.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 643.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1