(E)-4'-Chloro-4-methoxychalcone - ≥98% , CAS No.85502-87-0

CAS: 85502-87-0 Cat. No.: E405504 Summenformel: C₁₆H₁₃ClO₂ Molekulargewicht: 272.73 EG-Nummer: 878-427-4

GRADE & PURITY ≥98%

Synonyms

KGKFNDADSPFRCJ-NYYWCZLTSA-N | 1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one | N10381 | BIM-0006565.P001 | AKOS000432347 | trans-4'-Chloro-4-methoxychalcone | CERIUM(III)CARBONATEHYDRATE/99.9% | 1-(4-Chlorophenyl)-3-(4-methoxyphenyl)-2-propen-1-one

Storage

Room temperature

Übersicht

Maximum Absorption Wavelength:349(EtOH)nm

Specifications

Synonyme

KGKFNDADSPFRCJ-NYYWCZLTSA-N | 1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one | N10381 | BIM-0006565.P001 | AKOS000432347 | trans-4'-Chloro-4-methoxychalcone | CERIUM(III)CARBONATEHYDRATE/99.9% | 1-(4-Chlorophenyl)-3-(4-methoxyphenyl)-2-propen-1-one

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 488195374
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195374
• Kanonisches Lächeln: COC1=CC=C(C=C1)C=CC(=O)C2=CC=C(C=C2)Cl
• IUPAC Name: (E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
• InChIKey: KGKFNDADSPFRCJ-NYYWCZLTSA-N
• INCHI: 1S/C16H13ClO2/c1-19-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(17)8-6-13/h2-11H,1H3/b11-4+
• Isomere SMILES: COC1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)Cl
• Molekulargewicht: 272.73
• Reaxy-Rn: 2052996
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2052996&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: Retrochalcones
• Alternative Parents: Styrenes Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl ketones Anisoles Chlorobenzenes Alkyl aryl ethers Aryl chlorides Enones Acryloyl compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retrochalcone - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Aryl ketone - Styrene - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Enone - Alpha,beta-unsaturated ketone - Acryloyl-group - Ketone - Ether - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Aromatic homomonocyclic compound
• Beschreibung: 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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MAOA Tclin Amine oxidase [flavin-containing] A (1 Activities)

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

MAOA Tclin Monoamine oxidase A (11911 Activities)

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MAOB Tclin Monoamine oxidase B (8835 Activities)

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HepG2 (196354 Activities)

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Pseudomonas aeruginosa (123386 Activities)

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Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Saccharomyces cerevisiae (19171 Activities)

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Enterococcus faecalis (29875 Activities)

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Entamoeba histolytica (2676 Activities)

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Plasmodium falciparum (966862 Activities)

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Candida albicans (78123 Activities)

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Giardia intestinalis (1290 Activities)

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3T3-L1 (3664 Activities)

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Plutella xylostella (1838 Activities)

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Kluyveromyces lactis (70 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in Toluene
• Schmelzpunkt (°C): 123 °C
• Molekulargewicht: 272.720 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 272.06 Da
• Monoisotopic Mass: 272.06 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 311.000
• 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

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.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 85502-87-0, the molecular formula is C16H13ClO2, and the molecular weight is 272.73 g/mol. InChIKey KGKFNDADSPFRCJ-NYYWCZLTSA-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.