4-Nitrochalcone - ≥95%(HPLC) , CAS No.1222-98-6

CAS: 1222-98-6 Cat. No.: N159422 Fórmula: C₁₅H₁₁NO₃ Peso molecular: 253.26 Beilstein Registry Number: 7(2)429 Número CE: 214-949-5

GRAU & PUREZA ≥95%(HPLC)

Synonyms

(E)-3-(4-Nitro-phenyl)-1-phenyl-propenone | NSC-27184 | DTXSID7049211 | MFCD00007382 | NSC636936 | NSC-636936 | CHALCONE, 4-NITRO- | A804866 | Tox21_202976 | 4-Nitrochalcone | 4-07-00-01666 (Beilstein Handbook Reference) | EINECS 209-276-9 | (2E)-3-(4-nit

Storage

Store at 2-8°C

Shipped In

Wet ice

Visão geral

Mutagenic activity of 4-nitrochalcone on two strains of Salmonella typhimurium (TA98 and TA100) with and without rat liver microsomal and cytosolic enzymes has been tested

Application

4-Nitrochalcone was used in the synthesis of 2,3-dibromo-4-nitrochalcone.

Especificações

Sinónimos

(E)-3-(4-Nitro-phenyl)-1-phenyl-propenone | NSC-27184 | DTXSID7049211 | MFCD00007382 | NSC636936 | NSC-636936 | CHALCONE, 4-NITRO- | A804866 | Tox21_202976 | 4-Nitrochalcone | 4-07-00-01666 (Beilstein Handbook Reference) | EINECS 209-276-9 | (2E)-3-(4-nit

Especificações e pureza

≥95%(HPLC)

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥95%(HPLC)

Nomes e identificadores

Pubchem Sid

488195522

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488195522

Sorrisos canónicos

C1=CC=C(C=C1)C(=O)C=CC2=CC=C(C=C2)[N+](=O)[O-]

IUPAC Name

(E)-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one

InChIKey

WDZGGAFMGIOIQS-DHZHZOJOSA-N

INCHI

1S/C15H11NO3/c17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19/h1-11H/b11-8+

SMILES isoméricas

C1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)[N+](=O)[O-]

WGK Alemanha

2

RTECS

FL7075500

Peso molecular

253.26

Beilstein

7(2)429

Reaxy-Rn

400543

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=400543&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Linear 1,3-diarylpropanoids
      • Subclass Chalcones and dihydrochalcones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: Retrochalcones
• Alternative Parents: Nitrobenzenes Styrenes Nitroaromatic compounds Benzoyl derivatives Aryl ketones Enones Acryloyl 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: Retrochalcone - Nitrobenzene - Nitroaromatic compound - Benzoyl - Styrene - Aryl ketone - Monocyclic benzene moiety - Benzenoid - Acryloyl-group - Enone - Alpha,beta-unsaturated ketone - Ketone - C-nitro compound - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as retrochalcones. These are a form of normal chalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.
• 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

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ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)

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MAOB Tclin Monoamine oxidase B (8835 Activities)

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BCHE Tclin Butyrylcholinesterase (7174 Activities)

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HepG2 (196354 Activities)

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A2780 (11979 Activities)

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HeLa (62764 Activities)

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MSTO-211H (316 Activities)

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Alvos associados (não humanos)

Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Entamoeba histolytica (2676 Activities)

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Culex quinquefasciatus (137 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Ponto de fusão (°C): 163-167℃
• Peso molecular: 253.250 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 253.074 Da
• Monoisotopic Mass: 253.074 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 345.000
• 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