τ-Fluvalinate - ≥97%(mixture of isomers) , CAS No.102851-06-9

CAS: 102851-06-9 Cat. No.: F683796 Molecular Weight: 502.91 Beilstein Registry Number: 8092907 EC Number: 600-363-0

GRADE & PURITY ≥97%(mixture of isomers)

Synonyms

Tau-fluvalinate | Fluvarol| | Fluwarol | Klartan | Tau-fluvalinate [ISO]|SPUR | Minadox | DTXSID7037555 | CHEBI:39367 | cyano(3-phenoxyphenyl)methyl (2-chloro-4-(trifluoromethyl)phenyl)-D-valinate

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

Tau-fluvalinate | Fluvarol | | Fluwarol | Klartan | Tau-fluvalinate [ISO] | SPUR | Minadox | DTXSID7037555 | CHEBI:39367 | cyano(3-phenoxyphenyl)methyl (2-chloro-4-(trifluoromethyl)phenyl)-D-valinate

Specifications & Purity

≥97%(mixture of isomers)

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%(mixture of isomers)

Names and Identifiers

• Pubchem Sid: 528768908
• Canonical Smiles: CC(C)C(C(=O)OC(C#N)C1=CC(=CC=C1)OC2=CC=CC=C2)NC3=C(C=C(C=C3)C(F)(F)F)Cl
• IUPAC Name: [cyano-(3-phenoxyphenyl)methyl] (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
• InChIKey: INISTDXBRIBGOC-XMMISQBUSA-N
• INCHI: 1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3/t23?,24-/m1/s1
• Isomeric SMILES: CC(C)[C@H](C(=O)OC(C#N)C1=CC(=CC=C1)OC2=CC=CC=C2)NC3=C(C=C(C=C3)C(F)(F)F)Cl
• WGK Germany: 3
• UN Number: 2810
• Molecular Weight: 502.91
• Beilstein: 8092907
• Reaxy-Rn: 8092907
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8092907&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Valine and derivatives Alpha amino acid esters Diarylethers Trifluoromethylbenzenes Benzyloxycarbonyls Phenylalkylamines Phenoxy compounds Phenol ethers Aniline and substituted anilines Secondary alkylarylamines Fatty acid esters Chlorobenzenes Aryl chlorides Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides Organofluorides Organopnictogen compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid ester - Diphenylether - Valine or derivatives - Diaryl ether - Alpha-amino acid or derivatives - Benzyloxycarbonyl - Trifluoromethylbenzene - Phenoxy compound - Phenol ether - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - Fatty acid ester - Halobenzene - Chlorobenzene - Fatty acyl - Aryl halide - Aryl chloride - Amino acid or derivatives - Carboxylic acid ester - Secondary amine - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organofluoride - Organonitrogen compound - Organooxygen compound - Alkyl halide - Carbonyl group - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Amine - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• External Descriptors: Pyrethroid insecticides

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)

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

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

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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

NFKB1 Tclin Nuclear factor NF-kappa-B p105 subunit (1459 Activities)

Discover Target: NFKB1

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

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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

Associated Targets(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive.
• Flash Point(°F): 90 °C
• Flash Point(°C): 90°C
• Molecular Weight: 502.900 g/mol
• XLogP3: 7.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 502.127 Da
• Monoisotopic Mass: 502.127 Da
• Topological Polar Surface Area: 71.400 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 735.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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