1,2-Benzisoxazole - ≥96%(GC) , CAS No.271-95-4

CAS: 271-95-4 Cat. No.: B151955 Peso molecular: 119.12 Beilstein Registry Number: 2154 Número EC: 205-983-1

GRADE & PURITY ≥96%(GC)

Synonyms

J-016689 | Q791818 | Z220335556 | DTXSID20181567 | EN300-25961 | G9L6B3W684 | 1,2-benzoisoxazole | CHEBI:51554 | Benzo[d]isoxazole | A818951 | benzisoxazole | SCHEMBL2213595 | THUJAPLICIN, BETA | Indoxazene | FT-0627231 | 1,2-benzoxazole | 1,2-Benzisoxazo

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Descripción general

1,2-Benzisoxazole derivative zonisamide is a novel antiepileptic drug and is effective for the treatment of partial seizures. 1,2-Benzisoxazole is a potential substrates of rabbit liver aldehyde oxidase.

Specifications

Sinónimos

J-016689 | Q791818 | Z220335556 | DTXSID20181567 | EN300-25961 | G9L6B3W684 | 1, 2-benzoisoxazole | CHEBI:51554 | Benzo[d]isoxazole | A818951 | benzisoxazole | SCHEMBL2213595 | THUJAPLICIN, BETA | Indoxazene | FT-0627231 | 1, 2-benzoxazole | 1, 2-Benzisoxazo

Especificaciones y pureza

≥96%(GC)

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Protected from light, Argon charged

Enviado en

Wet ice

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Pureza

≥96%(GC)

Nombres e identificadores

• Pubchem Sid: 504754605
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754605
• Sonrisas canónicas: C1=CC=C2C(=C1)C=NO2
• IUPAC Name: 1,2-benzoxazole
• InChIKey: KTZQTRPPVKQPFO-UHFFFAOYSA-N
• INCHI: 1S/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H
• Isómeros SMILES: C1=CC=C2C(=C1)C=NO2
• WGK Alemania: 3
• Peso molecular: 119.12
• Beilstein: 2154
• Reaxy-Rn: 2154
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2154&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzisoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzisoxazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzisoxazoles
• Alternative Parents: Benzenoids Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzisoxazole - Benzenoid - Heteroaromatic compound - Isoxazole - Azole - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzisoxazoles. These are aromatic compounds containing a benzene ring fused to an isoxazole ring. Isoxazole is five-membered ring with three carbon atoms, and an oxygen atom next to a nitrogen atom.
• External Descriptors: mancude organic heterobicyclic parent - 1,2-benzoxazoles

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in water. 4.1 mg/mL in water at 25°C
• Sensibilidad: Light & heat & air sensitive
• Índice de refracción: 1.562
• Punto de inflamación (°F): 186.8 °F
• Punto de inflamación (°C): 86°C
• Punto de ebullición (°C): 90-92°C
• Peso molecular: 119.120 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 119.037 Da
• Monoisotopic Mass: 119.037 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 105.000
• 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