Cholin salicylate - Moligand™,≥98% , CAS No.2016-36-6

CAS: 2016-36-6 Cat. No.: C342731 Peso molecular: 241.28 Número EC: 217-948-8

GRADE & PURITY Moligand™, ≥98%

Synonyms

Cholinesalicylate | A815209 | choline subsalicylate | Choline, salicylate (salt) | Choline salicylate B | Choline salicylic acid salt | Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, 2-hydroxybenzoate (1:1) | EN300-18552720 | CHOLINE SALICYLATE [USAN] | CHOLIN

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

Salicylate choline is a derivative of Aspirin (acetylsalicylic acid). Salicylate choline significantly reduces IL-1β, IL-6, TNF-α and IL-10 levels in cells. Salicylate choline enhances the anti-tumor activity of the CRM1 inhibitor Selinexor (KPT-330) through inducing S-phase cell cycle arrest and impairing DNA damage repair. Salicylate choline combined with Selinexor demonstrates excellent anti-tumor efficacy in mice xenograft model harboring JeKo-1 cells. Salicylate choline can be used for the study of rheumatic diseases, inflammation and cancer.

Specifications

Sinónimos

Cholinesalicylate | A815209 | choline subsalicylate | Choline, salicylate (salt) | Choline salicylate B | Choline salicylic acid salt | Ethanaminium, 2-hydroxy-N, N, N-trimethyl-, 2-hydroxybenzoate (1:1) | EN300-18552720 | CHOLINE SALICYLATE [USAN] | CHOLIN

Especificaciones y pureza

Moligand™, ≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C[N+](C)(C)CCO.C1=CC=C(C(=C1)C(=O)O)[O-]
• IUPAC Name: 2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium
• InChIKey: UDKCHVLMFQVBAA-UHFFFAOYSA-M
• INCHI: 1S/C7H6O3.C5H14NO/c8-6-4-2-1-3-5(6)7(9)10;1-6(2,3)4-5-7/h1-4,8H,(H,9,10);7H,4-5H2,1-3H3/q;+1/p-1
• Isómeros SMILES: C[N+](C)(C)CCO.C1=CC=C(C(=C1)C(=O)O)[O-]
• Peso molecular: 241.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Salicylic acid and derivatives
            • Level7 Salicylic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives - Salicylic acid and derivatives
• Direct Parent: Salicylic acids
• Alternative Parents: Benzoic acids Benzoyl derivatives Cholines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Tetraalkylammonium salts Carboxylic acid salts 1,2-aminoalcohols Carboxylic acids Primary alcohols Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Not available
• Substituents: Salicylic acid - Benzoic acid - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - Choline - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Vinylogous acid - Tetraalkylammonium salt - Quaternary ammonium salt - 1,2-aminoalcohol - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Alkanolamine - Alcohol - Organic oxide - Primary alcohol - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic cation - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.
• 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

Propiedades químicas y físicas

• Peso molecular: 241.280 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 241.131 Da
• Monoisotopic Mass: 241.131 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 179.000
• 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: 2

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