ethyl 2-((1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)thio)acetate , CAS No.335223-43-3

CAS: 335223-43-3 Cat. No.: E1045900 Peso molecular: 314.400

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

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.

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)CSC1=NC=NC2=C1C=NN2C3=CC=CC=C3
• IUPAC Name: ethyl 2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetate
• InChIKey: FDDRBEFUTPIZDE-UHFFFAOYSA-N
• INCHI: 1S/C15H14N4O2S/c1-2-21-13(20)9-22-15-12-8-18-19(14(12)16-10-17-15)11-6-4-3-5-7-11/h3-8,10H,2,9H2,1H3
• Peso molecular: 314.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Pyrazolo[3,4-d]pyrimidines Alkylarylthioethers Pyrimidines and pyrimidine derivatives Benzene and substituted derivatives Heteroaromatic compounds Carboxylic acid esters Sulfenyl compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Pyrazolo[3,4-d]pyrimidine - Pyrazolopyrimidine - Aryl thioether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Pyrimidine - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Sulfenyl compound - Thioether - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• 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: 314.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 314.084 Da
• Monoisotopic Mass: 314.084 Da
• Topological Polar Surface Area: 95.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 379.000
• 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