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

CAS: 303126-97-8 Cat. No.: S286968 Formule: C₁₆H₁₀ClF₆NO₂ Poids moléculaire: 397.7 Numéro CE: 110-754-3 PubChem CID: 2323435

GRADE & PURITY ≥98%(HPLC)

Synonyms

2-Chloro-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluorométhyl)éthyl]phényl]benzamide | 2-Chloro-N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phényl)benzamide

Storage

Conserver à -20°C

Shipped In

Glacière + blocs de glace

Vue d’ensemble

SR0987, un analogue de SR1078, est un agoniste de RORγt, avec une EC50 de 800 nM. Le SR0987 augmente l'expression de l'IL17 tout en réprimant l'expression de PD-1。

Specifications

Synonymes

2-Chloro-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluorométhyl)éthyl]phényl]benzamide | 2-Chloro-N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phényl)benzamide

Spécifications et pureté

≥98%(HPLC)

Mécanismes biochimiques et physiologiques

Agoniste RORγ(RORγt) spécifique des cellules T (EC50= 800 nM dans un test de rapporteur de gènes). Induit l'expression de l'IL-17 et diminue l'expression de laPD-1 dans les cellules T in vitro.

Conditions de stockage de stockage

Conserver à -20°C

Expédié en

Glacière + blocs de glace

Pureté

≥98%(HPLC)

Noms et identifiants

• Pubchem Sid: 488192090
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192090
• Sourires canoniques: 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)
• Isomères 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
• Poids moléculaire: 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
• 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

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 39.77, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 39.77, Max Conc. mM: 100
• Poids moléculaire: 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