Luxabendazole - ≥95% , CAS No.90509-02-7

CAS: 90509-02-7 Cat. No.: L1362878 PubChem CID: 72019

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)NC1=NC2=C(N1)C=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)F
• IUPAC Name: [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate
• InChIKey: ZVIDWFUBDDXAJA-UHFFFAOYSA-N
• INCHI: 1S/C15H12FN3O5S/c1-23-15(20)19-14-17-12-7-4-10(8-13(12)18-14)24-25(21,22)11-5-2-9(16)3-6-11/h2-8H,1H3,(H2,17,18,19,20)
• Isomeric SMILES: COC(=O)NC1=NC2=C(N1)C=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)F
• Alternate CAS: 90509-02-7
• PubChem CID: 72019
• MeSH Entry Terms: luxabendazole;methyl 5-(4-fluorophenylsulfonyloxy)benzimidazole-2-carbamate

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles
      • Subclass 2-benzimidazolylcarbamic acid esters

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: 2-benzimidazolylcarbamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-benzimidazolylcarbamic acid esters
• Alternative Parents: Benzenesulfonate esters Arylsulfonic acids and derivatives Benzenesulfonyl compounds Fluorobenzenes Organosulfonic acid esters Aryl fluorides Sulfonyls Imidazoles Heteroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-benzimidazolylcarbamic acid ester - Benzenesulfonate ester - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Organosulfonic acid ester - Benzenoid - Azole - Heteroaromatic compound - Imidazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Carbamic acid ester - Carbonic acid derivative - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Organic oxide - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-benzimidazolylcarbamic acid esters. These are aromatic heteropolycyclic compounds that contain a carbamic acid ester group, which is N-linked to the C2-atom of a benzimidazole moiety.
• 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

Chemical and Physical Properties

• Molecular Weight: 365.300 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 365.048 Da
• Monoisotopic Mass: 365.048 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 576.000
• 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