TFAP - ≥97% , CAS No.1011244-68-0

CAS: 1011244-68-0 Cat. No.: T336918 Formula: C₁₃H₁₀F₃N₃O Molecular Weight: 281.23 PubChem CID: 24752865

GRADE & PURITY ≥97%

Synonyms

N-(5-Amino-2-pyridinyl)-4-trifluoromethylbenzamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

TFAP is a cell-permeable pyridinyl-benzamide compound that acts as a Cox-1 (IC|50|of 0.80 μM) selective inhibitor versus Cox-2 (IC|50|of 210 μM) by targeting the enzyme's active site and displays analgesic properties in mice and rats in vivo (30 mg/kg, p.o.) without long-term cytotoxic effects (300 mg/kg in mice, daily, p.o. for 14 days). Unlike Cox-2-inhibiting analgesics such as aspirin, TFAP is shown not to cause gastric damage in rats in vivo (300 mg/kg, p.o.).

Specifications

Synonyms

N-(5-Amino-2-pyridinyl)-4-trifluoromethylbenzamide

Specifications & Purity

≥97%

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

≥97%

Product Properties

pKa

pKₐ: 11.02 (Predicted), pKₐ: 3.72 (Predicted)

Names and Identifiers

Pubchem Sid

504769804

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504769804

Canonical Smiles

C1=CC(=CC=C1C(=O)NC2=NC=C(C=C2)N)C(F)(F)F

IUPAC Name

N-(5-aminopyridin-2-yl)-4-(trifluoromethyl)benzamide

InChIKey

BTCFFMPDIBWZLF-UHFFFAOYSA-N

INCHI

1S/C13H10F3N3O/c14-13(15,16)9-3-1-8(2-4-9)12(20)19-11-6-5-10(17)7-18-11/h1-7H,17H2,(H,18,19,20)

Isomeric SMILES

C1=CC(=CC=C1C(=O)NC2=NC=C(C=C2)N)C(F)(F)F

PubChem CID

24752865

Molecular Weight

281.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Benzamides Benzoyl derivatives Aminopyridines and derivatives Imidolactams Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Primary amines Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Benzamide - Benzoic acid or derivatives - Benzoyl - Aminopyridine - Imidolactam - Pyridine - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

Associated Targets(Human)

PTGS1 Tclin Prostaglandin G/H synthase 1 (1 Activities)

Discover Target: PTGS1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

Discover Target: PTGS1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

Discover Target: PTGS2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO (10 mg/ml), and ethanol (5 mg/ml).
• Molecular Weight: 281.230 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 281.078 Da
• Monoisotopic Mass: 281.078 Da
• Topological Polar Surface Area: 68.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 340.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1011244-68-0, the molecular formula is C13H10F3N3O, and the molecular weight is 281.23 g/mol. InChIKey BTCFFMPDIBWZLF-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.