Febantel - ≥98% , CAS No.58306-30-2

CAS: 58306-30-2 Cat. No.: F133926 Formula: C₂₀H₂₂N₄O₆S Peso molecolare: 446.48 Numero EC: 261-205-0

GRADE & PURITY ≥98%

Synonyms

FEBANTEL FOR VETERINARY USE [EP MONOGRAPH] | Tox21_112782 | Carbamic acid, N,N'-[[2-[(2-methoxyacetyl)amino]-4-(phenylthio)phenyl]carbonimidoyl]bis-, dimethyl ester | IDI1_000136 | Rintal (TN) | CHEBI:189104 | C75732 | FEBANTEL [MI] | Febantel for system

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

FEBANTEL FOR VETERINARY USE [EP MONOGRAPH] | Tox21_112782 | Carbamic acid, N,N'-[[2-[(2-methoxyacetyl)amino]-4-(phenylthio)phenyl]carbonimidoyl]bis-, dimethyl ester | IDI1_000136 | Rintal (TN) | CHEBI:189104 | C75732 | FEBANTEL [MI] | Febantel for system

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

• Pubchem Sid: 488202919
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202919
• Sorrisi canonici: COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)N=C(NC(=O)OC)NC(=O)OC
• IUPAC Name: methyl N-[N'-[2-[(2-methoxyacetyl)amino]-4-phenylsulfanylphenyl]-N-methoxycarbonylcarbamimidoyl]carbamate
• InChIKey: HMCCXLBXIJMERM-UHFFFAOYSA-N
• INCHI: 1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27)
• Isomeri SMILES: COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)N=C(NC(=O)OC)NC(=O)OC
• WGK Germania: 3
• RTECS: FB3955000
• Peso molecolare: 446.48
• Reaxy-Rn: 13258677
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13258677&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Classe Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Classe: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: Anilides Thiophenol ethers N-arylamides Methylcarbamates Guanidines Secondary carboxylic acid amides Organic carbonic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Sulfenyl compounds Dialkyl ethers Carboximidamides Carbonyl compounds Imines Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diarylthioether - Anilide - Thiophenol ether - N-arylamide - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Methylcarbamate - Carboxamide group - Guanidine - Carbonic acid derivative - Secondary carboxylic acid amide - Sulfenyl compound - Carboximidamide - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Dialkyl ether - Ether - Organic oxide - Carbonyl group - Imine - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• 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

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Insoluble in water
• Punto di fusione (°C): 130°C(lit.)
• Peso molecolare: 446.500 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 446.126 Da
• Monoisotopic Mass: 446.126 Da
• Topological Polar Surface Area: 153.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 621.000
• 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

Riferimenti

1. Shun Zhou, Liwei Xia, Jing Dong, Yongtao Liu, Qiuhong Yang, Ning Xu, Yibin Yang, Xiaohui Ai.  (2023)  Anthelmintic efficacy of febantel against a monogenean parasite, Gyrodactylus kobayashii.  VETERINARY PARASITOLOGY,      [PMID:] [10.1016/j.vetpar.2023.110058]