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

CAS: 271-95-4 Cat. No.: B151955 Molecular Weight: 119.12 Beilstein Registry Number: 2154 EC Number: 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

Overview

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

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

Specifications & Purity

≥96%(GC)

Storage

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

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%(GC)

Names and Identifiers

• Pubchem Sid: 504754605
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754605
• Canonical Smiles: 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
• Isomeric SMILES: C1=CC=C2C(=C1)C=NO2
• WGK Germany: 3
• Molecular Weight: 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
    • Class Benzisoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water. 4.1 mg/mL in water at 25°C
• Sensitivity: Light & heat & air sensitive
• Refractive Index: 1.562
• Flash Point(°F): 186.8 °F
• Flash Point(°C): 86°C
• Boil Point(°C): 90-92°C
• Molecular Weight: 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