2'-HYDROXY-2-PIPERONYLIDENEACETOPHENONE , CAS No.16669-99-1

CAS: 16669-99-1 Cat. No.: H167782 Summenformel: C₁₆H₁₂O₄ Molekulargewicht: 268.272 EG-Nummer: 653-219-4

Synonyms

(E)-3-(1,3-benzodioxol-5-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one | 2'-HYDROXY-3,4-METHYLENEDIOXYCHALCONE | (2E)-3-(1,3-benzodioxol-5-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one | 2-Propen-1-one, 3-(1,3-benzodioxol-5-yl)-1-(2-hydroxyphenyl)-, (2E)- | BDBM5047757

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

(E)-3-(1,3-benzodioxol-5-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one | 2'-HYDROXY-3,4-METHYLENEDIOXYCHALCONE | (2E)-3-(1,3-benzodioxol-5-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one | 2-Propen-1-one, 3-(1,3-benzodioxol-5-yl)-1-(2-hydroxyphenyl)-, (2E)- | BDBM5047757

Storage

Room temperature

Verschickt in

Normal

Namen und Kennungen

• Kanonisches Lächeln: C1OC2=C(O1)C=C(C=C2)C=CC(=O)C3=CC=CC=C3O
• IUPAC Name: (E)-3-(1,3-benzodioxol-5-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one
• InChIKey: CWSQRPNIIOUPKK-FNORWQNLSA-N
• INCHI: 1S/C16H12O4/c17-13-4-2-1-3-12(13)14(18)7-5-11-6-8-15-16(9-11)20-10-19-15/h1-9,17H,10H2/b7-5+
• Isomere SMILES: C1OC2=C(O1)C=C(C=C2)/C=C/C(=O)C3=CC=CC=C3O
• Molekulargewicht: 268.272
• Reaxy-Rn: 87118
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=87118&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: 2'-Hydroxychalcones
• Alternative Parents: Benzodioxoles Styrenes Benzoyl derivatives Aryl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Enones Acryloyl compounds Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2'-hydroxychalcone - Benzodioxole - Benzoyl - Styrene - Aryl ketone - 1-hydroxy-4-unsubstituted benzenoid - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Alpha,beta-unsaturated ketone - Acryloyl-group - Enone - Vinylogous acid - Ketone - Acetal - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position.
• 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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MCF7 (126967 Activities)

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L929 (3802 Activities)

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Culex quinquefasciatus (137 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 268.260 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 268.074 Da
• Monoisotopic Mass: 268.074 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 379.000
• 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

Häufig gestellte Fragen

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 16669-99-1, the molecular formula is C16H12O4, and the molecular weight is 268.272 g/mol. InChIKey CWSQRPNIIOUPKK-FNORWQNLSA-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.