Fluralaner - 10mM in DMSO , CAS No.864731-61-3

CAS: 864731-61-3 Cat. No.: F426430 Formula: C₂₂H₁₇Cl₂F₆N₃O₃ Molecular Weight: 556.29 EC Number: 689-035-6

GRADE & PURITY 10mM in DMSO

Synonyms

Carbamic acid, ester with choline chloride | Fluralaner [USAN:INN] | Bravecto 1-Month | Fluralaner 100 microg/mL in Acetonitrile | 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benza

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Information

Fluralaner Fluralaner (A1443, AH252723) is a systemic insecticide and acaricide that is administered orally.Fluralaner inhibits γ-aminobutyric acid (GABA)-gated chloride channels (GABAA receptors) and L-glutamate-gated chloride channels (GluCls)

Specifications

Synonyms

Carbamic acid, ester with choline chloride | Fluralaner [USAN:INN] | Bravecto 1-Month | Fluralaner 100 microg/mL in Acetonitrile | 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benza

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

Fluralaner (A1443, AH252723) is a systemic insecticide and acaricide that is administered orally.Fluralaner inhibits γ-aminobutyric acid (GABA)-gated chloride channels (GABAA receptors) and L-glutamate-gated chloride channels (GluCls)

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

Pubchem Sid

528772410

Canonical Smiles

CC1=C(C=CC(=C1)C2=NOC(C2)(C3=CC(=CC(=C3)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F

IUPAC Name

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide

InChIKey

MLBZKOGAMRTSKP-UHFFFAOYSA-N

INCHI

1S/C22H17Cl2F6N3O3/c1-11-4-12(2-3-16(11)19(35)31-9-18(34)32-10-21(25,26)27)17-8-20(36-33-17,22(28,29)30)13-5-14(23)7-15(24)6-13/h2-7H,8-10H2,1H3,(H,31,35)(H,32,34)

Isomeric SMILES

CC1=C(C=CC(=C1)C2=NOC(C2)(C3=CC(=CC(=C3)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F

Molecular Weight

556.29

Reaxy-Rn

12742032

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12742032&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: Hippuric acids and derivatives
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid amides o-Toluamides Benzoyl derivatives Dichlorobenzenes Aryl chlorides Isoxazolines Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hippuric acid or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - O-toluamide - Toluamide - Benzoyl - 1,3-dichlorobenzene - Toluene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Isoxazoline - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Oxacycle - Azacycle - Carboxylic acid derivative - Organooxygen compound - Alkyl halide - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Carbonyl group - Alkyl fluoride - Organochloride - Organofluoride - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hippuric acids and derivatives. These are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.
• 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

Chemical and Physical Properties

• Molecular Weight: 556.300 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 555.055 Da
• Monoisotopic Mass: 555.055 Da
• Topological Polar Surface Area: 79.800 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 846.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1