trans-4-Methyl-β-nitrostyrene - ≥98% , CAS No.5153-68-4

CAS: 5153-68-4 Cat. No.: T472483 Peso molecular: 163.17 Número EC: 626-807-3 PubChem CID: 674135

GRADE & PURITY ≥98%

Synonyms

InChI=1/C9H9NO2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-7H,1H3/b7-6 | trans-4-Methyl-beta-nitrostyrene, 98% | 4-Methyl-.beta.-nitrostyrene | p-Methyl-I(2)-nitrostyrol | TRANS-4-METHYL-b-NITROSTYRENE | 1-Methyl-4-[(1E)-2-nitroethenyl]benzene | SCHEMBL366121 | 1-m

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

Description

trans-4-Methyl-β-nitrostyrene ((E)-1-methyl-4-(2-nitrovinyl)benzene) is a nitrolefin. Its asymmetric Michael addition with benzaldehyde in the presence of silylated pyrrolidine catalyst has been reported. Its hydrogenation in the presence of Pd(II) complexes of (Z)-2-((quinolin-3-ylimino)methyl)phenol as catalyst has been studied.trans-4-Methyl-β-nitrostyrene may be used as a reagent in the synthesis ofN-benzylpyrrolomorphinans and 4-oxo-2-aryl-4H-chromene-3-carboxylate derivatives.

Specifications

Sinónimos

InChI=1/C9H9NO2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-7H, 1H3/b7-6 | trans-4-Methyl-beta-nitrostyrene, 98% | 4-Methyl-.beta.-nitrostyrene | p-Methyl-I(2)-nitrostyrol | TRANS-4-METHYL-b-NITROSTYRENE | 1-Methyl-4-[(1E)-2-nitroethenyl]benzene | SCHEMBL366121 | 1-m

Especificaciones y pureza

≥98%

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

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)C=C[N+](=O)[O-]
• IUPAC Name: 1-methyl-4-[(E)-2-nitroethenyl]benzene
• InChIKey: JSPNBERPFLONRX-VOTSOKGWSA-N
• INCHI: 1S/C9H9NO2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-7H,1H3/b7-6+
• Isómeros SMILES: CC1=CC=C(C=C1)/C=C/[N+](=O)[O-]
• PubChem CID: 674135
• Peso molecular: 163.17

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Styrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Styrenes
• Alternative Parents: Toluenes C-nitro compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Styrene - Toluene - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
• 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)

FBP1 Tchem Fructose-1,6-bisphosphatase 1 (1 Activities)

Discover Target: FBP1

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FBP1 Tchem Fructose-1,6-bisphosphatase (1199 Activities)

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

C8166 (1658 Activities)

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HBL-100 (746 Activities)

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 163.170 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 163.063 Da
• Monoisotopic Mass: 163.063 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 175.000
• 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