WAY-357769 - ≥98% , CAS No.610281-88-4

CAS: 610281-88-4 Cat. No.: W417502 Summenformel: C₁₉H₁₇N₃O₄S Molekulargewicht: 383.42 PubChem CID: 2131519

GRADE & PURITY ≥98%

Synonyms

Ethyl 2-((5-(benzo[d][1,3]dioxol-5-yl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

KvI.5 ion channel antagonists

Specifications

Synonyme

Ethyl 2-((5-(benzo[d][1,3]dioxol-5-yl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetate

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: 3.809
• Rotationsfähige Bindung: 7

Namen und Kennungen

• Pubchem Sid: 488192075
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192075
• Kanonisches Lächeln: CCOC(=O)CSC1=NN=C(N1C2=CC=CC=C2)C3=CC4=C(C=C3)OCO4
• IUPAC Name: ethyl 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
• InChIKey: OIQXPZMNJDSNSC-UHFFFAOYSA-N
• INCHI: 1S/C19H17N3O4S/c1-2-24-17(23)11-27-19-21-20-18(22(19)14-6-4-3-5-7-14)13-8-9-15-16(10-13)26-12-25-15/h3-10H,2,11-12H2,1H3
• Isomere SMILES: CCOC(=O)CSC1=NN=C(N1C2=CC=CC=C2)C3=CC4=C(C=C3)OCO4
• PubChem CID: 2131519
• Molekulargewicht: 383.42

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: Benzodioxoles Alkylarylthioethers Benzene and substituted derivatives Heteroaromatic compounds Carboxylic acid esters Sulfenyl compounds Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Benzodioxole - Aryl thioether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Oxacycle - Carboxylic acid derivative - Acetal - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Organopnictogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - 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: 383.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 383.094 Da
• Monoisotopic Mass: 383.094 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 505.000
• 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