Dibenzoylmethane - ≥98%(GC) , CAS No.120-46-7

CAS: 120-46-7 Cat. No.: D113464 Formula: C₁₅H₁₂O₂ Molecular Weight: 224.25 Beilstein Registry Number: 514910 EC Number: 204-398-9

GRADE & PURITY ≥98%(GC)

Synonyms

.gamma.-hydroxychalkone | 1,3-DIPHENYL-1,3-PROPANEDIONE | 1,3-Propanedione, 1,3-diphenyl- | AI3-19022 | .omega.-Benzoylacetophenone | Q5272260 | UPCMLD0ENAT5883819:001 | 1,3-Diphenyl-propane-1,3-dione | 1,3-Diphenylpropane-1,3-dione | Dibenzoylmethane 1,3

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

.gamma.-hydroxychalkone | 1,3-DIPHENYL-1,3-PROPANEDIONE | 1,3-Propanedione, 1,3-diphenyl- | AI3-19022 | .omega.-Benzoylacetophenone | Q5272260 | UPCMLD0ENAT5883819:001 | 1,3-Diphenyl-propane-1,3-dione | 1,3-Diphenylpropane-1,3-dione | Dibenzoylmethane 1,3

Specifications & Purity

≥98%(GC)

Biochemical and Physiological Mechanisms

Prevents formation of tumor-inducing DNA adducts. Antitumor agent. Active in vivo and in vitro .

Storage

Room temperature

Shipped In

Normal

Action Type

ACTIVATOR

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%(GC)

Names and Identifiers

Pubchem Sid

488180790

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180790

Canonical Smiles

C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=CC=C2

IUPAC Name

1,3-diphenylpropane-1,3-dione

InChIKey

NZZIMKJIVMHWJC-UHFFFAOYSA-N

INCHI

1S/C15H12O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10H,11H2

Isomeric SMILES

C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=CC=C2

WGK Germany

3

RTECS

TZ1930000

Molecular Weight

224.25

Beilstein

514910

Reaxy-Rn

514910

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=514910&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: Retro-dihydrochalcones
• Alternative Parents: Alkyl-phenylketones Butyrophenones Benzoyl derivatives Aryl alkyl ketones Beta-diketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retro-dihydrochalcone - Alkyl-phenylketone - Butyrophenone - Phenylketone - Benzoyl - Aryl alkyl ketone - Aryl ketone - 1,3-diketone - Monocyclic benzene moiety - Benzenoid - 1,3-dicarbonyl compound - Ketone - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.
• External Descriptors: aromatic ketone - beta-diketone

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

Associated Targets(Human)

ACHE Tclin Acetylcholinesterase (18204 Activities)

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BCHE Tclin Butyrylcholinesterase (7174 Activities)

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GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

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CES2 Tchem Carboxylesterase 2 (583 Activities)

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CES1 Tchem Acyl coenzyme A:cholesterol acyltransferase (1029 Activities)

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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

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ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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K562 (73714 Activities)

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MCF7 (126967 Activities)

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HEK293 (82097 Activities)

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HepG2 (196354 Activities)

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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

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SMN1 Tchem Survival motor neuron protein (34246 Activities)

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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

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Associated Targets(non-human)

Cruzipain (33337 Activities)

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Mapk1 MAP kinase ERK2 (650 Activities)

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Lipe Hormone-sensitive lipase (209 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: It is Soluble in ether, chloroform, and aqueous sodium hydroxide. Insoluble in water.
• Boil Point(°C): 219°C
• Melt Point(°C): 78°C
• Molecular Weight: 224.250 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 224.084 Da
• Monoisotopic Mass: 224.084 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 243.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1