Triflusal - ≥99% , CAS No.322-79-2

CAS: 322-79-2 Cat. No.: T129348 Peso molecular: 248.16 Número EC: 206-297-5 PubChem CID: 9458

GRADE & PURITY ≥99%

Synonyms

Aflen | AKOS015890393 | SCHEMBL136423 | 2-Acetoxy-4-trifluoromethylbenzoic acid | 2-Acetoxy-4-trifluoromethyl-benzoic acid | AS-63983 | BSPBio_000515 | EN300-18567716 | Prestwick2_000528 | TRIFLUSAL [MART.] | Triflux | D07142 | Prestwick1_000528 | Triflus

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

Aflen | AKOS015890393 | SCHEMBL136423 | 2-Acetoxy-4-trifluoromethylbenzoic acid | 2-Acetoxy-4-trifluoromethyl-benzoic acid | AS-63983 | BSPBio_000515 | EN300-18567716 | Prestwick2_000528 | TRIFLUSAL [MART.] | Triflux | D07142 | Prestwick1_000528 | Triflus

Especificaciones y pureza

≥99%

Mecanismos bioquímicos y fisiológicos

COX-1 inhibitor. Reduces COX-2 expression. Shows antiplatelet, anti-ischemic and anti-inflammatory effects in vivo. Orally active.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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

Nota

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 504751837
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751837
• Sonrisas canónicas: CC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(=O)O
• IUPAC Name: 2-acetyloxy-4-(trifluoromethyl)benzoic acid
• InChIKey: RMWVZGDJPAKBDE-UHFFFAOYSA-N
• INCHI: 1S/C10H7F3O4/c1-5(14)17-8-4-6(10(11,12)13)2-3-7(8)9(15)16/h2-4H,1H3,(H,15,16)
• Isómeros SMILES: CC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(=O)O
• WGK Alemania: 3
• RTECS: GP4250000
• PubChem CID: 9458
• Peso molecular: 248.16

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 Acylsalicylic acids and derivatives
              • Level8 Acylsalicylic 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 - Acylsalicylic acids and derivatives
• Direct Parent: Acylsalicylic acids
• Alternative Parents: Trifluoromethylbenzenes Phenol esters Benzoic acids Phenoxy compounds Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acid esters Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylsalicylic acid - Trifluoromethylbenzene - Phenol ester - Benzoic acid - Phenoxy compound - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Carboxylic acid - Alkyl fluoride - Organohalogen compound - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Alkyl halide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as acylsalicylic acids. These are o-acylated derivatives of salicylic acid.
• 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

Objetivos asociados (humanos)

F2 Tclin Thrombin (11687 Activities)

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ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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PGR Tclin Progesterone receptor (8562 Activities)

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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)

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MAOA Tclin Monoamine oxidase A (11911 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

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TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)

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PDE4A Tclin Phosphodiesterase 4A (1943 Activities)

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ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

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HRH3 Tclin Histamine H3 receptor (10389 Activities)

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KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

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USP2 Tbio Ubiquitin carboxyl-terminal hydrolase 2 (8818 Activities)

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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

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Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

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Rattus norvegicus (775804 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO 50 mg/mL Water <1 mg/mL Ethanol 50 mg/mL
• Sensibilidad: Heat Sensitive
• Punto de fusión (°C): 115 °C
• Peso molecular: 248.150 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 248.03 Da
• Monoisotopic Mass: 248.03 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 313.000
• 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