Du 125530 - ≥99% , CAS No.161611-99-0

CAS: 161611-99-0 Cat. No.: D1041624 Peso molecular: 492 PubChem CID: 9848499

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

ANTAGONIST

Pureza

≥99%

Propiedades del producto

• ALogP: 3.3

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN1CCCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C4=C5C(=CC(=C4)Cl)OCCO5
• IUPAC Name: 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
• InChIKey: LYXKFNHUJJDTIA-UHFFFAOYSA-N
• INCHI: 1S/C23H26ClN3O5S/c24-17-15-19(22-20(16-17)31-13-14-32-22)26-11-9-25(10-12-26)7-3-4-8-27-23(28)18-5-1-2-6-21(18)33(27,29)30/h1-2,5-6,15-16H,3-4,7-14H2
• Isómeros SMILES: C1CN(CCN1CCCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C4=C5C(=CC(=C4)Cl)OCCO5
• CAS alternativo: 161611-99-0
• PubChem CID: 9848499
• Términos de entrada MeSH: 1,2-benzisothiazol-3(2H)-one, 2-(4-(4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-1-piperazinyl)butyl)-, 1,1-dioxide;2-(4-(4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-1-piperazinyl)butyl)-1,2-benzisothiazol-3(2H)-one-1,1-dioxide;DU 125530;DU-125530
• Peso molecular: 492

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Benzo-1,4-dioxanes Benzothiazoles Dialkylarylamines Alkyl aryl ethers N-alkylpiperazines Para dioxins Aryl chlorides Benzenoids Organosulfonic acids and derivatives Trialkylamines Amino acids and derivatives Azacyclic compounds Oxacyclic compounds Organic oxides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Benzo-1,4-dioxane - Benzodioxane - 1,2-benzothiazole - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Alkyl aryl ether - N-alkylpiperazine - Aryl halide - Para-dioxin - Benzenoid - Aryl chloride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Ether - Oxacycle - Organic oxygen compound - Organohalogen compound - Organochloride - Amine - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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: 492.000 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 491.128 Da
• Monoisotopic Mass: 491.128 Da
• Topological Polar Surface Area: 87.800 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 800.000
• 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