1-[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine - ≥96% , CAS No.562858-09-7

CAS: 562858-09-7 Cat. No.: T1369320 Peso molecular: 238.23 Número EC: 664-124-2

GRADE & PURITY ≥96%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN1)C2=NN=C(S2)C(F)(F)F
• IUPAC Name: 2-piperazin-1-yl-5-(trifluoromethyl)-1,3,4-thiadiazole
• InChIKey: HCHPSOYHPOLYCC-UHFFFAOYSA-N
• INCHI: 1S/C7H9F3N4S/c8-7(9,10)5-12-13-6(15-5)14-3-1-11-2-4-14/h11H,1-4H2
• Isómeros SMILES: C1CN(CCN1)C2=NN=C(S2)C(F)(F)F
• Peso molecular: 238.23

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: Dialkylarylamines 2-amino-5-substituted-1,3,4-thiadiazoles Heteroaromatic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Dialkylarylamine - 2-amino-5-substituted-1,3,4-thiadiazole - 2-amino-1,3,4-thiadiazole - Azole - Thiadiazole - Heteroaromatic compound - Secondary aliphatic amine - Secondary amine - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organopnictogen compound - Organic nitrogen compound - Alkyl halide - Hydrocarbon derivative - Amine - Aromatic heteromonocyclic 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: 238.240 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 1
• Exact Mass: 238.05 Da
• Monoisotopic Mass: 238.05 Da
• Topological Polar Surface Area: 69.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 219.000
• 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