Afoxolaner - Moligand™,≥99% , CAS No.1093861-60-9

CAS: 1093861-60-9 Cat. No.: A649382 Formule: C₂₆H₁₇ClF₉N₃O₃ Poids moléculaire: 625.87 Numéro CE: 832-051-7 PubChem CID: 25154249

GRADE & PURITY Moligand™, ≥99%

Synonyms

D10361 | AKOS040740686 | NEXGARD | Q21051346 | Tox21_500622 | 4-(5-(3-CHLORO-5-(TRIFLUOROMETHYL)PHENYL)-5-(TRIFLUOROMETHYL)-4,5-DIHYDROISOXAZOL-3-YL(-N-(2-OXO-2-((2,2,2-TRIFLUOROETHYL)AMINO)ETHYL(NAPHTHALENE-1-CARBOXAMIDE | 4-(5-(3-Chloro-5-(trifluorometh

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Afoxolaner is an isoxazoline insecticide/acaricide against Ixodes scapularis in dogs. Afoxolaner acts on the insect γ-aminobutyric acid receptor (GABA) and glutamate receptors, inhibiting GABA & glutamate-regulated uptake of chloride ions, resulting in excess neuronal stimulation and death of the arthropod.

Specifications

Synonymes

D10361 | AKOS040740686 | NEXGARD | Q21051346 | Tox21_500622 | 4-(5-(3-CHLORO-5-(TRIFLUOROMETHYL)PHENYL)-5-(TRIFLUOROMETHYL)-4,5-DIHYDROISOXAZOL-3-YL(-N-(2-OXO-2-((2,2,2-TRIFLUOROETHYL)AMINO)ETHYL(NAPHTHALENE-1-CARBOXAMIDE | 4-(5-(3-Chloro-5-(trifluorometh

Spécifications et pureté

Moligand™,≥99%

Mécanismes biochimiques et physiologiques

Afoxolaner is an orally active isoxazoline insecticide/acaricide against Ixodes scapularis in dogs. Afoxolaner acts on the insect γ-aminobutyric acid receptor (GABA) and glutamate receptors , inhibiting GABA & glutamate-regulated uptake of chloride ions ,

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Pureté

≥99%

Noms et identifiants

Sourires canoniques

C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F

IUPAC Name

4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide

InChIKey

OXDDDHGGRFRLEE-UHFFFAOYSA-N

INCHI

1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40)

Isomères SMILES

C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F

PubChem CID

25154249

Poids moléculaire

625.87

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxamides
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid amides Trifluoromethylbenzenes Chlorobenzenes Aryl chlorides Isoxazolines Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Organochlorides Carbonyl compounds Organofluorides Organonitrogen compounds Organopnictogen compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - 1-naphthalenecarboxamide - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Trifluoromethylbenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Isoxazoline - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Carboxylic acid derivative - Oxacycle - Azacycle - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organofluoride - Carbonyl group - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Organopnictogen compound - Organochloride - Organooxygen compound - Organic oxygen compound - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenecarboxamides. These are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings.
• 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

Propriétés chimiques et physiques

• Solubilité: DMSO : ≥ 250 mg/mL (399.44 mM)
• Sensibilité: Moisture sensitive
• Poids moléculaire: 625.900 g/mol
• XLogP3: 6.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 6
• Exact Mass: 625.081 Da
• Monoisotopic Mass: 625.081 Da
• Topological Polar Surface Area: 79.800 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1040.000
• 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