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

CAS: 1507095-58-0 Cat. No.: T288232 Fórmula: C₂₂H₁₆F₆N₄O₆ Peso molecular: 546.38 PubChem CID: 90488884

GRAU & PUREZA ≥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

Especificações

Sinónimos

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

Especificações e pureza

≥98%(HPLC)

Mecanismos bioquímicos e fisiológicos

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

Condições de armazenamento de armazenamento

Store at -20°C,Desiccated

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Tipo de ação

INHIBITOR

Pureza

≥98%(HPLC)

Nomes e identificadores

Pubchem Sid

528767452

Sorrisos canónicos

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)

SMILES isoméricas

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

Peso molecular

546.38

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrição: 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

Propriedades químicas e físicas

• Solubilidade: Solvent:DMSO, Max Conc. mg/mL: 54.64, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 54.64, Max Conc. mM: 100
• Peso molecular: 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