Ziprasidone sulfoxide - ≥95% , CAS No.188797-80-0

CAS: 188797-80-0 Cat. No.: Z1003312 Peso molecular: 428.900

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NS(=O)C5=CC=CC=C54
• IUPAC Name: 6-chloro-5-[2-[4-(1-oxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one
• InChIKey: XYYQWGUKBVTGJQ-UHFFFAOYSA-N
• INCHI: 1S/C21H21ClN4O2S/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)29(28)24-21/h1-4,11,13H,5-10,12H2,(H,23,27)
• Peso molecular: 428.900

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: Phenethylamines Indolines Benzothiazoles Dialkylarylamines N-alkylpiperazines Aralkylamines Aminothiazoles Imidolactams Aryl chlorides Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Lactams Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Indole or derivatives - Dihydroindole - 1,2-benzothiazole - Phenethylamine - Dialkylarylamine - Aralkylamine - N-alkylpiperazine - 1,2-thiazolamine - Aryl chloride - Aryl halide - Imidolactam - Benzenoid - Heteroaromatic compound - Azole - Thiazole - Tertiary aliphatic amine - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Lactam - Azacycle - Carboxylic acid derivative - Amine - Organohalogen compound - Organochloride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - 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: 428.900 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 428.107 Da
• Monoisotopic Mass: 428.107 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 696.000
• 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