SR 0987 - ≥98%(HPLC) , CAS No.303126-97-8

CAS: 303126-97-8 Cat. No.: S286968 Molecular Weight: 397.7 EC Number: 110-754-3 PubChem CID: 2323435

GRADE & PURITY ≥98%(HPLC)

Synonyms

2-Chloro-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]benzamide | 2-Chloro-N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)benzamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

SR0987, a SR1078 analog, is a RORγt agonist, with an EC50 of 800 nM. SR0987 increases IL17 expression while repressing the expression of PD-1。

Specifications

Synonyms

2-Chloro-N-[4-[2, 2, 2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]benzamide | 2-Chloro-N-(4-(1, 1, 1, 3, 3, 3-hexafluoro-2-hydroxypropan-2-yl)phenyl)benzamide

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

T cell-specific RORγ(RORγt) agonist (EC50= 800 nM in a gene reporter assay). InducesIL-17expression and decreasesPD-1expression in T cellsin vitro.

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.

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488192090
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192090
• Canonical Smiles: C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O)Cl
• IUPAC Name: 2-chloro-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide
• InChIKey: IZVBONMVWLTLNT-UHFFFAOYSA-N
• INCHI: 1S/C16H10ClF6NO2/c17-12-4-2-1-3-11(12)13(25)24-10-7-5-9(6-8-10)14(26,15(18,19)20)16(21,22)23/h1-8,26H,(H,24,25)
• Isomeric SMILES: C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O)Cl
• PubChem CID: 2323435
• Molecular Weight: 397.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: 2-halobenzoic acids and derivatives Benzamides Benzoyl derivatives Chlorobenzenes Aryl chlorides Vinylogous halides Tertiary alcohols Secondary carboxylic acid amides Fluorohydrins Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organonitrogen compounds Aromatic alcohols Alkyl fluorides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Tertiary alcohol - Carboxamide group - Secondary carboxylic acid amide - Fluorohydrin - Halohydrin - Carboxylic acid derivative - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic alcohol - Alcohol - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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:DMSO, Max Conc. mg/mL: 39.77, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 39.77, Max Conc. mM: 100
• Molecular Weight: 397.700 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 397.03 Da
• Monoisotopic Mass: 397.03 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 488.000
• 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