(E)-4-(Dimethylamino)chalcone - ≥98% , CAS No.22965-98-6

CAS: 22965-98-6 Cat. No.: E404220 Formule: C₁₇H₁₇NO Poids moléculaire: 251.33

GRADE & PURITY ≥98%

Synonyms

NSC 229037 | Chalcone, 4-(dimethylamino)- | NSC 40308 | UNII-G9BH09J4JW | 4-(Dimethylamino)-trans-chalcone | rac Terpinen-4-ol | UNII-LQL6UU7VC4 | (E)-4-(Dimethylamino)chalcone | 3-(4-(dimethylamino)phenyl)-1-phenylprop-2-en-1-one | NSC636916 | NSC-636916

Storage

Room temperature

Vue d’ensemble

Maximum Absorption Wavelength:410(CH3CN)nm

Specifications

Synonymes

NSC 229037 | Chalcone, 4-(dimethylamino)- | NSC 40308 | UNII-G9BH09J4JW | 4-(Dimethylamino)-trans-chalcone | rac Terpinen-4-ol | UNII-LQL6UU7VC4 | (E)-4-(Dimethylamino)chalcone | 3-(4-(dimethylamino)phenyl)-1-phenylprop-2-en-1-one | NSC636916 | NSC-636916

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 488195521
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195521
• Sourires canoniques: CN(C)C1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2
• IUPAC Name: (E)-3-[4-(dimethylamino)phenyl]-1-phenylprop-2-en-1-one
• InChIKey: PDKPRWFMRVBCOB-JLHYYAGUSA-N
• INCHI: 1S/C17H17NO/c1-18(2)16-11-8-14(9-12-16)10-13-17(19)15-6-4-3-5-7-15/h3-13H,1-2H3/b13-10+
• Isomères SMILES: CN(C)C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2
• Poids moléculaire: 251.33
• Reaxy-Rn: 648773
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=648773&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: Styrenes Dialkylarylamines Benzoyl derivatives Aryl ketones Aniline and substituted anilines Enones Acryloyl compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retrochalcone - Benzoyl - Styrene - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Aryl ketone - Monocyclic benzene moiety - Benzenoid - Acryloyl-group - Enone - Alpha,beta-unsaturated ketone - Ketone - Tertiary amine - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: 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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Discover Target: ALOX5

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in Toluene
• Point de fusion (°C): 114 °C
• Poids moléculaire: 251.320 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 251.131 Da
• Monoisotopic Mass: 251.131 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 307.000
• 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

Foire aux questions

How should this product be stored?

Store at room temperature.

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

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

The CAS Number is 22965-98-6, the molecular formula is C17H17NO, and the molecular weight is 251.33 g/mol. InChIKey PDKPRWFMRVBCOB-JLHYYAGUSA-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.