TWS 119 - ≥98%(HPLC) , CAS No.1507095-58-0

CAS: 1507095-58-0 Cat. No.: T288232 Molecular Weight: 546.38 PubChem CID: 90488884

GRADE & PURITY ≥98%(HPLC)

Synonyms

3-[[6-(3-Aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenol ditrifluoroacetate

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

3-[[6-(3-Aminophenyl)-7H-pyrrolo[2, 3-d]pyrimidin-4-yl]oxyphenol ditrifluoroacetate

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Inhibitor of glycogen synthase kinase-3β(IC50= 30 nM). Induces neuronal differentiation in pluripotent murine embryonal carcinoma cells and embryonic stem cells (ESCs).

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)N)C2=CC3=C(N2)N=CN=C3OC4=CC=CC(=C4)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
• IUPAC Name: 3-[[6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenol;2,2,2-trifluoroacetic acid
• InChIKey: XJEFPMFFWJTJSL-UHFFFAOYSA-N
• INCHI: 1S/C18H14N4O2.2C2HF3O2/c19-12-4-1-3-11(7-12)16-9-15-17(22-16)20-10-21-18(15)24-14-6-2-5-13(23)8-14;2*3-2(4,5)1(6)7/h1-10,23H,19H2,(H,20,21,22);2*(H,6,7)
• Isomeric SMILES: C1=CC(=CC(=C1)N)C2=CC3=C(N2)N=CN=C3OC4=CC=CC(=C4)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
• PubChem CID: 90488884
• Molecular Weight: 546.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Diarylethers Pyrrolo[2,3-d]pyrimidines Phenoxy compounds Phenol ethers Aniline and substituted anilines 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Pyrimidines and pyrimidine derivatives Alpha-halocarboxylic acids Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Carbonyl compounds Organic oxides Primary amines Alkyl fluorides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Diaryl ether - 2-phenylpyrrole - Pyrrolo[2,3-d]pyrimidine - Pyrrolopyrimidine - Phenoxy compound - Phenol ether - Aniline or substituted anilines - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Pyrimidine - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Azacycle - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Alkyl halide - Alkyl fluoride - Carbonyl group - Organic oxide - Organofluoride - Organonitrogen compound - Organooxygen compound - Amine - Primary amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 54.64, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 54.64, Max Conc. mM: 100
• Molecular Weight: 546.400 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 3
• Exact Mass: 546.097 Da
• Monoisotopic Mass: 546.097 Da
• Topological Polar Surface Area: 172.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 507.000
• 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: 3

XLogP3

References

1. Xin Wang, Shoulin Li, Cheng Zhang, Wenping Xu, Mengqi Wu, Jiagao Cheng, Zhong Li, Liming Tao, Yang Zhang.  (2023)  Stereoselective toxicity of acetochlor chiral isomers on the nervous system of zebrafish larvae.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:37992503] [10.1016/j.jhazmat.2023.133016]