1-(Chloroacetyl)-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine - ≥95% , CAS No.1219827-59-4

CAS: 1219827-59-4 Cat. No.: C986862 Peso molecular: 307.700

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(CCN1C2=NC=C(C=C2)C(F)(F)F)C(=O)CCl
• IUPAC Name: 2-chloro-1-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethanone
• InChIKey: IRLYSGNEYKGGLJ-UHFFFAOYSA-N
• INCHI: 1S/C12H13ClF3N3O/c13-7-11(20)19-5-3-18(4-6-19)10-2-1-9(8-17-10)12(14,15)16/h1-2,8H,3-7H2
• Peso molecular: 307.700

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: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Dialkylarylamines Aminopyridines and derivatives Imidolactams Tertiary carboxylic acid amides Chloroacetamides Heteroaromatic compounds Amino acids and derivatives Azacyclic compounds Organic oxides Carbonyl compounds Alkyl chlorides Organochlorides Organofluorides Alkyl fluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Pyridinylpiperazine - Dialkylarylamine - Aminopyridine - Imidolactam - Pyridine - Chloroacetamide - Heteroaromatic compound - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary amine - Carboxylic acid derivative - Azacycle - Alkyl chloride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
• 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: 307.700 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 307.07 Da
• Monoisotopic Mass: 307.07 Da
• Topological Polar Surface Area: 36.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 345.000
• 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