Febantel - 10mM in DMSO , CAS No.58306-30-2

CAS: 58306-30-2 Cat. No.: F424882 Formule: C₂₀H₂₂N₄O₆S Poids moléculaire: 446.48 Numéro CE: 261-205-0

QUALITÉ & PURETÉ 10mM in DMSO

Synonyms

Febantel|58306-30-2|Rintal|Combotel|Oratel|Negabot Plus Paste|Bay Vh 5757|Febantelum|BAY Vh5757|BAY-VH-5757|Febantelum [INN-Latin]|BAY H 5757|BAY-H-5757|Febantel for veterinary use|Febantel D6|EINECS 261-205-0|UNII-S75C401OS1|BRN 2195764|BAYVH-5757|DTXSID

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Spécifications

Synonymes

Febantel | 58306-30-2 | Rintal | Combotel | Oratel | Negabot Plus Paste | Bay Vh 5757 | Febantelum | BAY Vh5757 | BAY-VH-5757 | Febantelum [INN-Latin] | BAY H 5757 | BAY-H-5757 | Febantel for veterinary use | Febantel D6 | EINECS 261-205-0 | UNII-S75C401OS1 | BRN 2195764 | BAYVH-5757 | DTXSID

Spécifications et pureté

10mM in DMSO

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

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

Noms et identifiants

Pubchem Sid

528776427

Sourires canoniques

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)

Isomères SMILES

COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)N=C(NC(=O)OC)NC(=O)OC

WGK Allemagne

3

RTECS

FB3955000

Poids moléculaire

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
• Description: 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

Cibles associées (humaines)

NR1I2 Tchem Pregnane X receptor (6667 Activities)

Discover Target: NR1I2

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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GMNN Tbio Geminin (128009 Activities)

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PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

Discover Target: PMP22

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Cibles associées (non humaines)

Faah Anandamide amidohydrolase (3907 Activities)

Discover Target: Faah

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Nr1i2 Nuclear receptor subfamily 1 group I member 2 (14 Activities)

Discover Target: Nr1i2

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Mécanismes d'action

Propriétés chimiques et physiques

• Point de fusion (°C): 130°C(lit.)
• Poids moléculaire: 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