INF 39 - ≥98% , CAS No.866028-26-4

CAS: 866028-26-4 Cat. No.: I287944 Summenformel: C₁₂H₁₃ClO₂ Molekulargewicht: 224.68

GRADE & PURITY ≥98%

Synonyms

Ethyl 2-(2-chlorobenzyl)acrylate | Chloro-α-methylene-benzenepropanoic acid ethyl ester

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyme

Ethyl 2-(2-chlorobenzyl)acrylate | Chloro-α-methylene-benzenepropanoic acid ethyl ester

Spezifikationen & Reinheit

≥98%

Biochemische und physiologische Mechanismen

Irreversible NLRP3 inhibitor (exhibits 52% inhibition of NLRP3 ATPase at 100 μM). Inhibits IL-1β release, caspase activation and pyroptosis in THP-1 cells. Reduces inflammation in a rat colitis model. Exhibits low cytotoxicity.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

INHIBITOR

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 504771955
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771955
• Kanonisches Lächeln: CCOC(=O)C(=C)CC1=CC=CC=C1Cl
• IUPAC Name: ethyl 2-[(2-chlorophenyl)methyl]prop-2-enoate
• InChIKey: VTAOWWAFBSFWSG-UHFFFAOYSA-N
• INCHI: 1S/C12H13ClO2/c1-3-15-12(14)9(2)8-10-6-4-5-7-11(10)13/h4-7H,2-3,8H2,1H3
• Isomere SMILES: CCOC(=O)C(=C)CC1=CC=CC=C1Cl
• Molekulargewicht: 224.68
• Reaxy-Rn: 14461718
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14461718&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Fatty acid esters Aryl chlorides Enoate esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Fatty acid ester - Aryl chloride - Aryl halide - Fatty acyl - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organochloride - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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

Zugehörige Ziele (menschlich)

ALB Tchem Serum albumin (2651 Activities)

Discover Target: ALB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CASP1 Tchem Caspase-1 (6235 Activities)

Discover Target: CASP1

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THP-1 (11052 Activities)

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HEK293 (82097 Activities)

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Liver (3974 Activities)

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Rattus norvegicus (775804 Activities)

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Duodenum (1 Activities)

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Jejunum (38 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in DMSO (supplied pre-dissolved in DMSO, 10(mg/mL))
• Molekulargewicht: 224.680 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 224.06 Da
• Monoisotopic Mass: 224.06 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 238.000
• 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