Ciclobendazole , CAS No.31431-43-3

CAS: 31431-43-3 Cat. No.: C1362862 Numéro CE: 250-637-5 PubChem CID: 35803

Storage

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Specifications

Conditions de stockage de stockage

Room temperature

Expédié en

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Noms et identifiants

• Sourires canoniques: COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3CC3
• IUPAC Name: methyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate
• InChIKey: OXLKOMYHDYVIDM-UHFFFAOYSA-N
• INCHI: 1S/C13H13N3O3/c1-19-13(18)16-12-14-9-5-4-8(6-10(9)15-12)11(17)7-2-3-7/h4-7H,2-3H2,1H3,(H2,14,15,16,18)
• Isomères SMILES: COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3CC3
• CAS alternatif: 31431-43-3
• PubChem CID: 35803
• Numéro NSC: 335307
• Termes d'entrée MeSH: ciclobendazole;methyl 5-cyclopropylcarbonyl-2-benzimidazolecarbamate

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzimidazoles
• Subclass: 2-benzimidazolylcarbamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-benzimidazolylcarbamic acid esters
• Alternative Parents: Aryl alkyl ketones Benzenoids Imidazoles Heteroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-benzimidazolylcarbamic acid ester - Aryl ketone - Aryl alkyl ketone - Benzenoid - Azole - Imidazole - Carbamic acid ester - Heteroaromatic compound - Ketone - Carbonic acid derivative - Azacycle - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - 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

Propriétés chimiques et physiques

• Poids moléculaire: 259.260 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 259.096 Da
• Monoisotopic Mass: 259.096 Da
• Topological Polar Surface Area: 84.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 383.000
• 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