4-NITROSTILBENE , CAS No.4003-94-5

CAS: 4003-94-5 Cat. No.: N170149 Formula: C₁₄H₁₁NO₂ Peso molecolare: 225.249 Numero EC: 223-653-5

Synonyms

(E)-1-Nitro-4-(2-phenylethenyl)benzene | A873499 | EINECS 223-653-5 | 4-Nitrostilben [German] | AB01333700-02 | cis-p-Nitrostilbene | 1-PHENYL-2-(4-NITROPHENYL)ETHENE | AKOS002792504 | LMPK13090020 | NCGC00342619-01 | CCRIS 1664 | (E)-4-Nitrostilbene | CH

Storage

Temperatura ambiente

Shipped In

Normale

Specifications

Sinonimi

(E)-1-Nitro-4-(2-phenylethenyl)benzene | A873499 | EINECS 223-653-5 | 4-Nitrostilben [German] | AB01333700-02 | cis-p-Nitrostilbene | 1-PHENYL-2-(4-NITROPHENYL)ETHENE | AKOS002792504 | LMPK13090020 | NCGC00342619-01 | CCRIS 1664 | (E)-4-Nitrostilbene | CH

Condizioni di conservazione di stoccaggio

Temperatura ambiente

Spedito in

Normale

Nomi e identificatori

• Sorrisi canonici: C1=CC=C(C=C1)C=CC2=CC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: 1-nitro-4-[(E)-2-phenylethenyl]benzene
• InChIKey: ZISCOWXWCHUSMH-VOTSOKGWSA-N
• INCHI: 1S/C14H11NO2/c16-15(17)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H/b7-6+
• Isomeri SMILES: C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)[N+](=O)[O-]
• Peso molecolare: 225.249
• Reaxy-Rn: 2050497
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2050497&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Nitrobenzenes Styrenes Nitroaromatic 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: Stilbene - Nitrobenzene - Nitroaromatic compound - Styrene - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxide - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• External Descriptors: Diphenyl ethers, biphenyls, dibenzyls and stilbenes

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

Obiettivi associati (umani)

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Discover Target: PTGS1

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

PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

Discover Target: PTGS2

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 225.240 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 225.079 Da
• Monoisotopic Mass: 225.079 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 268.000
• 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

Domande frequenti

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 4003-94-5, the molecular formula is C14H11NO2, and the molecular weight is 225.249 g/mol. InChIKey ZISCOWXWCHUSMH-VOTSOKGWSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.