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

CAS: 303126-97-8 Cat. No.: S286968 Fórmula: C₁₆H₁₀ClF₆NO₂ Peso molecular: 397.7 Número CE: 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

Visão geral

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

Sinónimos

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

Especificações e pureza

≥98%(HPLC)

Mecanismos bioquímicos e fisiológicos

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

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%(HPLC)

Nomes e identificadores

• Pubchem Sid: 488192090
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192090
• Sorrisos canónicos: 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)
• SMILES isoméricas: 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
• Peso molecular: 397.7

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrição: 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

Propriedades químicas e físicas

• Solubilidade: Solvent:DMSO, Max Conc. mg/mL: 39.77, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 39.77, Max Conc. mM: 100
• Peso molecular: 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