syn-4-Nitrobenzaldoxime [Deprotecting Agent] - ≥85%(GC) , CAS No.3717-19-9

CAS: 3717-19-9 Cat. No.: S404779 Peso molecular: 166.14

GRADE & PURITY ≥85%(GC)

Synonyms

SCHEMBL189629 | A802704 | AKOS000304449 | EINECS 214-445-5 | NCGC00337620-01 | Benzaldehyde, p-nitro-, oxime | NSC-60697 | p-Nitrobenzaldehyde oxime | (E)-4-Nitrobenzaldoxime | (E)-N-hydroxy-1-(4-nitrophenyl)methanimine | 4-Nitrobenzaldehyde oxime | (E)-4

Storage

Room temperature

Specifications

Sinónimos

SCHEMBL189629 | A802704 | AKOS000304449 | EINECS 214-445-5 | NCGC00337620-01 | Benzaldehyde, p-nitro-, oxime | NSC-60697 | p-Nitrobenzaldehyde oxime | (E)-4-Nitrobenzaldoxime | (E)-N-hydroxy-1-(4-nitrophenyl)methanimine | 4-Nitrobenzaldehyde oxime | (E)-4

Especificaciones y pureza

≥85%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥85%(GC)

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1C=NO)[N+](=O)[O-]
• IUPAC Name: (NE)-N-[(4-nitrophenyl)methylidene]hydroxylamine
• InChIKey: WTLPAVBACRIHHC-VMPITWQZSA-N
• INCHI: 1S/C7H6N2O3/c10-8-5-6-1-3-7(4-2-6)9(11)12/h1-5,10H/b8-5+
• Isómeros SMILES: C1=CC(=CC=C1/C=N/O)[N+](=O)[O-]
• Peso molecular: 166.14
• Reaxy-Rn: 973581
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=973581&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Aldoximes Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - C-nitro compound - Aldoxime - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic zwitterion - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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

Objetivos asociados (humanos)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 126 °C
• Peso molecular: 166.130 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 166.038 Da
• Monoisotopic Mass: 166.038 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 180.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1