(4-(5,6-Dihydro-4H-1,3-oxazin-2-yl)phenyl)boronic acid - ≥95% , CAS No.850568-68-2

CAS: 850568-68-2 Cat. No.: D1363261 Peso molecular: 205.02 PubChem CID: 44119325

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: B(C1=CC=C(C=C1)C2=NCCCO2)(O)O
• IUPAC Name: [4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]boronic acid
• InChIKey: OASSAUSIPZASKK-UHFFFAOYSA-N
• INCHI: 1S/C10H12BNO3/c13-11(14)9-4-2-8(3-5-9)10-12-6-1-7-15-10/h2-5,13-14H,1,6-7H2
• Isómeros SMILES: B(C1=CC=C(C=C1)C2=NCCCO2)(O)O
• PubChem CID: 44119325
• Peso molecular: 205.02

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Boronic acids Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Boronic acid derivative - Boronic acid - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Organic metalloid salt - Azacycle - Oxacycle - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic metalloid moeity - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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: 205.020 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 205.091 Da
• Monoisotopic Mass: 205.091 Da
• Topological Polar Surface Area: 62.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 237.000
• 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

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