WAY-270329 - ≥98% , CAS No.721964-51-8

CAS: 721964-51-8 Cat. No.: W418017 Summenformel: C₂₁H₁₈FN₅O₂S Molekulargewicht: 423.5 PubChem CID: 18554166

GRADE & PURITY ≥98%

Synonyms

2-((3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)-N-(4-fluorophenyl)acetamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

inhibitor of protein kinases

Specifications

Synonyme

2-((3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)-N-(4-fluorophenyl)acetamide

Spezifikationen & Reinheit

≥98%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Produkteigenschaften

• ALogP: 4.033
• HBD-Zahl: 1
• Rotationsfähige Bindung: 7

Namen und Kennungen

• Pubchem Sid: 488199636
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488199636
• Kanonisches Lächeln: CCOC1=CC=C(C=C1)C2=NN=C3N2N=C(C=C3)SCC(=O)NC4=CC=C(C=C4)F
• IUPAC Name: 2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
• InChIKey: DYSBYAQONKIWMX-UHFFFAOYSA-N
• INCHI: 1S/C21H18FN5O2S/c1-2-29-17-9-3-14(4-10-17)21-25-24-18-11-12-20(26-27(18)21)30-13-19(28)23-16-7-5-15(22)6-8-16/h3-12H,2,13H2,1H3,(H,23,28)
• Isomere SMILES: CCOC1=CC=C(C=C1)C2=NN=C3N2N=C(C=C3)SCC(=O)NC4=CC=C(C=C4)F
• PubChem CID: 18554166
• Molekulargewicht: 423.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Azoles
      • Subclass Triazoles
        • Ebene5 Phenyltriazoles
          • Ebene6 Phenyl-1,2,4-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Triazolopyridazines Anilides N-arylamides Phenol ethers Phenoxy compounds Alkylarylthioethers Alkyl aryl ethers Fluorobenzenes Aryl fluorides Pyridazines and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Sulfenyl compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Triazolopyridazine - Anilide - Phenoxy compound - Aryl thioether - Phenol ether - N-arylamide - Alkyl aryl ether - Fluorobenzene - Halobenzene - Alkylarylthioether - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyridazine - Benzenoid - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Sulfenyl compound - Thioether - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by 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

Chemische und physikalische Eigenschaften

• DMSO (mM) Maximale Löslichkeit: 10
• Molekulargewicht: 423.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 423.117 Da
• Monoisotopic Mass: 423.117 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 558.000
• 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