FK 409 , CAS No.138472-01-2

CAS: 138472-01-2 Cat. No.: F1307795 Molecular Weight: 215.21 EC Number: 685-864-2 PubChem CID: 6437875

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: 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+
• Isomeric SMILES: CC/C(=C\C(=N/O)\C(=O)N)/C(C)[N+](=O)[O-]
• PubChem CID: 6437875
• Molecular Weight: 215.21

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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