FK 409 , CAS No.138472-01-2

CAS: 138472-01-2 Cat. No.: F1307795 Peso molecular: 215.21 Número EC: 685-864-2 PubChem CID: 6437875

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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

Nombres e identificadores

• Sonrisas canónicas: CCC(=CC(=NO)C(=O)N)C(C)[N+](=O)[O-]
• IUPAC Name: (E,2E)-4-ethyl-2-hydroxyimino-5-nitrohex-3-enamide
• InChIKey: MZAGXDHQGXUDDX-AGLLBGTNSA-N
• INCHI: 1S/C8H13N3O4/c1-3-6(5(2)11(14)15)4-7(10-13)8(9)12/h4-5,13H,3H2,1-2H3,(H2,9,12)/b6-4+,10-7+
• Isómeros SMILES: CC/C(=C\C(=N/O)\C(=O)N)/C(C)[N+](=O)[O-]
• PubChem CID: 6437875
• Peso molecular: 215.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Oximes

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Oximes
• Intermediate Tree Nodes: Not available
• Direct Parent: Ketoximes
• Alternative Parents: Primary carboxylic acid amides C-nitro compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Ketoxime - Carboxamide group - C-nitro compound - Primary carboxylic acid amide - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid derivative - Organic zwitterion - Organic oxygen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as ketoximes. These are organic compounds with the general formula RC(R')=NOH (R,R' = organyl).
• 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: 215.210 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 215.091 Da
• Monoisotopic Mass: 215.091 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 316.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1