GRADE & PURITY 1000μg/mL in Acetonitrile，Uncertainty 2％

Synonyms

RPA 201772 | MFCD02728839 | RPA-201772 | DTXCID3014723 | Z3234892128 | (5-Cyclopropyl-4-isoxazolyl)(2-(methylsulfonyl)-4-(trifluoromethyl)phenyl)methanone | 5-CYCLOPROPYL-4-(2-METHANESULFONYL-4-TRIFLUOROMETHYLBENZOYL)ISOXAZOLE | CAS-141112-29-0 | IFT cpd

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

RPA 201772 | MFCD02728839 | RPA-201772 | DTXCID3014723 | Z3234892128 | (5-Cyclopropyl-4-isoxazolyl)(2-(methylsulfonyl)-4-(trifluoromethyl)phenyl)methanone | 5-CYCLOPROPYL-4-(2-METHANESULFONYL-4-TRIFLUOROMETHYLBENZOYL)ISOXAZOLE | CAS-141112-29-0 | IFT cpd

Specifications & Purity

1000μg/mL in Acetonitrile，Uncertainty 2％

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C2=C(ON=C2)C3CC3
• IUPAC Name: (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
• InChIKey: OYIKARCXOQLFHF-UHFFFAOYSA-N
• INCHI: 1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3
• Isomeric SMILES: CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C2=C(ON=C2)C3CC3
• WGK Germany: 3
• UN Number: 3077
• Molecular Weight: 359.32
• Beilstein: 8344543
• Reaxy-Rn: 8344543
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8344543&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Trifluoromethylbenzenes Benzenesulfonyl compounds Benzoyl derivatives 5-cyclopropylisoxazoles Sulfones Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - Trifluoromethylbenzene - Benzenesulfonyl group - Benzoyl - 5-cyclopropylisoxazole - Cyclopropylisoxazole - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Isoxazole - Sulfonyl - Sulfone - Oxacycle - Azacycle - Organoheterocyclic compound - Organic oxide - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Organic nitrogen compound - Alkyl fluoride - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
• 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

Associated Targets(Human)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

Associated Targets(non-human)

Cicer arietinum (49 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): >130 °C
• Flash Point(°C): >130°C
• Molecular Weight: 359.300 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 359.044 Da
• Monoisotopic Mass: 359.044 Da
• Topological Polar Surface Area: 85.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 597.000
• 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

References

1. Yu-Han Sun, Liu Yang, Xian-Xian Ji, Yuan-Zhen Wang, Yu-Long Liu, Ying Fu, Fei Ye.  (2023)  Efficient detection of flusilazole by an electrochemical sensor derived from MOF MIL-53(Fe) for food safety.  FOOD CHEMISTRY,      [PMID:38142554] [10.1016/j.foodchem.2023.138244]

2. Qihao Zhang, Xiaohui Yang, Lin Lin, Shuhong Wu, Ping Wang, Wei Wei, Dongzhi Wei.  (2022)  Pyomelanin production via heterologous expression of 4-hydroxyphenylpyruvate dioxygenase (HPPD) and construction of HPPD inhibitor screening model.  JOURNAL OF BIOSCIENCE AND BIOENGINEERING,      [PMID:36470730] [10.1016/j.jbiosc.2022.10.005]