(3-cyclopropyl-1-methyl-1H-indazol-5-yl)boronic acid - ≥96% , CAS No.1551413-97-8

CAS: 1551413-97-8 Cat. No.: C1254310 PubChem CID: 75485928

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: B(C1=CC2=C(C=C1)N(N=C2C3CC3)C)(O)O
• IUPAC Name: (3-cyclopropyl-1-methylindazol-5-yl)boronic acid
• InChIKey: RVDGTXWBYCSPTG-UHFFFAOYSA-N
• INCHI: 1S/C11H13BN2O2/c1-14-10-5-4-8(12(15)16)6-9(10)11(13-14)7-2-3-7/h4-7,15-16H,2-3H2,1H3
• Isómeros SMILES: B(C1=CC2=C(C=C1)N(N=C2C3CC3)C)(O)O
• PubChem CID: 75485928

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 Heteroaromatic compounds Azoles Organic metalloid salts Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organoboron compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzopyrazole - Benzenoid - Heteroaromatic compound - Azole - Azacycle - Organic metalloid salt - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organic salt - Organonitrogen compound - Organoboron 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: 216.050 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 216.107 Da
• Monoisotopic Mass: 216.107 Da
• Topological Polar Surface Area: 58.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 273.000
• 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