Ácido isoxazol-4-borónico (contiene cantidades variables de anhídrido) - ≥98% , CAS No.1008139-25-0

CAS: 1008139-25-0 Cat. No.: I189296 Peso molecular: 112.87 Número EC: 696-473-1

GRADE & PURITY ≥98%

Synonyms

DTXSID80675073 | 1008139-25-0 | 4-Isoxazolyl-boronic acid | Isoxazole-4-boronicacid | isoxazol-4-boronic acid | Isoxazol-4-ylboronic acid | SCHEMBL2414159 | A848969 | FT-0749486 | Isoxazol-4-ylboronicacid | (1,2-oxazol-4-yl)boronic acid | (1,2-oxazol-4-yl

Storage

Almacenar a -20°C,cargado con argón

Shipped In

Hielera + almohadillas de hielo

Specifications

Sinónimos

DTXSID80675073 | 1008139-25-0 | 4-Isoxazolyl-boronic acid | Isoxazole-4-boronicacid | isoxazol-4-boronic acid | Isoxazol-4-ylboronic acid | SCHEMBL2414159 | A848969 | FT-0749486 | Isoxazol-4-ylboronicacid | (1, 2-oxazol-4-yl)boronic acid | (1, 2-oxazol-4-yl

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Almacenar a -20°C, cargado con argón

Enviado en

Hielera + almohadillas de hielo

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: B(C1=CON=C1)(O)O
• IUPAC Name: 1,2-oxazol-4-ylboronic acid
• InChIKey: HANPIZQMFCWPKY-UHFFFAOYSA-N
• INCHI: 1S/C3H4BNO3/c6-4(7)3-1-5-8-2-3/h1-2,6-7H
• Isómeros SMILES: B(C1=CON=C1)(O)O
• Peso molecular: 112.87
• Reaxy-Rn: 11256134
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11256134&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Isoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Isoxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoxazoles
• Alternative Parents: Heteroaromatic compounds Boronic acids Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Isoxazole - Boronic acid - Boronic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as isoxazoles. These are heterocyclic organic compounds containing an isoxazole moiety, with a structure characterized by a five-member aromatic ring with one oxygen atom and one nitrogen atom at ring positions 1 and 2, respectively.
• 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

Propiedades químicas y físicas

• Peso molecular: 112.880 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 113.028 Da
• Monoisotopic Mass: 113.028 Da
• Topological Polar Surface Area: 66.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 78.900
• 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

XLogP3