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

CAS: 5153-68-4 Cat. No.: T472483 Molecular Weight: 163.17 EC Number: 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

Overview

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

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

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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+
• Isomeric SMILES: CC1=CC=C(C=C1)/C=C/[N+](=O)[O-]
• PubChem CID: 674135
• Molecular Weight: 163.17

Taxonomic Classification

Taxonomy Tree

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

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

Associated Targets(Human)

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

Discover Target: FBP1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 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