1H-Indazole-6-boronic acid pinacol ester - ≥97% , CAS No.937049-58-6

CAS: 937049-58-6 Cat. No.: H331186 Molecular Weight: 244.10 EC Number: 689-047-1

GRADE & PURITY ≥97%

Synonyms

Indazole-6-boronic acid pinacol ester | InChI=1/C12H18/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-10H,1-4H3 | (1H-INDAZOL-6-YL)BORONIC ACID PINACOL ESTER | 2-Methoxy 5-nitro aniline | DTXSID501006636 | W-100029 | AC-29518 | BCP13850 | 6-Indazoleboronic acid pinaco

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Indazole-6-boronic acid pinacol ester | InChI=1/C12H18/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-10H, 1-4H3 | (1H-INDAZOL-6-YL)BORONIC ACID PINACOL ESTER | 2-Methoxy 5-nitro aniline | DTXSID501006636 | W-100029 | AC-29518 | BCP13850 | 6-Indazoleboronic acid pinaco

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C=NN3
• IUPAC Name: 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
• InChIKey: YDWZPHAJTNZBEG-UHFFFAOYSA-N
• INCHI: 1S/C13H17BN2O2/c1-12(2)13(3,4)18-14(17-12)10-6-5-9-8-15-16-11(9)7-10/h5-8H,1-4H3,(H,15,16)
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C=NN3
• Molecular Weight: 244.10
• Reaxy-Rn: 15533971
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15533971&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrazoles
• Subclass: Indazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indazoles
• Alternative Parents: Benzenoids Pyrazoles Heteroaromatic compounds Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzopyrazole - Indazole - Benzenoid - Azole - Heteroaromatic compound - Boronic acid ester - 1,3,2-dioxaborolane - Pyrazole - Boronic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic metalloid moeity - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 244.100 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 244.138 Da
• Monoisotopic Mass: 244.138 Da
• Topological Polar Surface Area: 47.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 319.000
• 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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