(1,3-dimethyl-1H-indazol-5-yl)boronic acid - ≥97% , CAS No.1310404-48-8

CAS: 1310404-48-8 Cat. No.: D173289 Peso molecular: 190.01 Número EC: 805-936-0

GRADE & PURITY ≥97%

Synonyms

EN300-7399971 | 1310404-48-8 | (1,3-dimethylindazol-5-yl)boronic acid | 1,3-dimethyl-1H-indazol-5-ylboronic acid | (1,3-DIMETHYL-1H-INDAZOL-5-YL)BORONIC ACID | GEHXIYBDMKEJIX-UHFFFAOYSA-N | AKOS006315566 | A854214 | 1,3-DIMETHYL-1H-INDAZOL-5-YL-5-BORONIC

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

EN300-7399971 | 1310404-48-8 | (1, 3-dimethylindazol-5-yl)boronic acid | 1, 3-dimethyl-1H-indazol-5-ylboronic acid | (1, 3-DIMETHYL-1H-INDAZOL-5-YL)BORONIC ACID | GEHXIYBDMKEJIX-UHFFFAOYSA-N | AKOS006315566 | A854214 | 1, 3-DIMETHYL-1H-INDAZOL-5-YL-5-BORONIC

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: B(C1=CC2=C(C=C1)N(N=C2C)C)(O)O
• IUPAC Name: (1,3-dimethylindazol-5-yl)boronic acid
• InChIKey: GEHXIYBDMKEJIX-UHFFFAOYSA-N
• INCHI: 1S/C9H11BN2O2/c1-6-8-5-7(10(13)14)3-4-9(8)12(2)11-6/h3-5,13-14H,1-2H3
• Isómeros SMILES: B(C1=CC2=C(C=C1)N(N=C2C)C)(O)O
• Peso molecular: 190.01
• Reaxy-Rn: 24004999
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24004999&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzopyrazoles
      • Subclass Indazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzopyrazoles
• Subclass: Indazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indazoles
• Alternative Parents: Benzenoids Pyrazoles Heteroaromatic compounds Boronic acids Organic metalloid salts Azacyclic compounds Organonitrogen compounds Organometalloid compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzopyrazole - Indazole - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - Boronic acid - Boronic acid derivative - Organic metalloid salt - Azacycle - Hydrocarbon derivative - Organonitrogen compound - Organic metalloid moeity - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indazoles. These are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a 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: 190.010 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 190.091 Da
• Monoisotopic Mass: 190.091 Da
• Topological Polar Surface Area: 58.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 215.000
• 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

XLogP3