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

CAS: 1093861-60-9 Cat. No.: A649382 분자식: C₂₆H₁₇ClF₉N₃O₃ 분자량: 625.87 EC 번호: 832-051-7 PubChem CID: 25154249

등급 & 순도 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

개요

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.

사양

동의어

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

사양 및 순도

Moligand™,≥99%

생화학 및 생리적 메커니즘

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 ,

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

순수함

≥99%

이름과 식별자

정식 스마일

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)

이성체 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

분자량

625.87

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: DMSO : ≥ 250 mg/mL (399.44 mM)
• 감도: Moisture sensitive
• 분자량: 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