5-Fluoro-1-tosyl-7-azaindole-3-boronic acid pinacol ester - ≥98% , CAS No.1259279-57-6

CAS: 1259279-57-6 Cat. No.: F586826 Molecular Weight: 416.27 EC Number: 812-520-2

GRADE & PURITY ≥98%

Synonyms

P12866 | NBTQILYOTKPKRZ-UHFFFAOYSA-N | SB16062 | 5-fluoro-1-(p-tolylsulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine | A856147 | C20H22BFN2O4S | FT-0753420 | 5-Fluoro-1-[(4-methylphenyl)sulfonyl]-7-azaindole-3-boronic acid p

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

P12866 | NBTQILYOTKPKRZ-UHFFFAOYSA-N | SB16062 | 5-fluoro-1-(p-tolylsulfonyl)-3-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)pyrrolo[2, 3-b]pyridine | A856147 | C20H22BFN2O4S | FT-0753420 | 5-Fluoro-1-[(4-methylphenyl)sulfonyl]-7-azaindole-3-boronic acid p

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CN(C3=C2C=C(C=N3)F)S(=O)(=O)C4=CC=C(C=C4)C
• IUPAC Name: 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
• InChIKey: NBTQILYOTKPKRZ-UHFFFAOYSA-N
• INCHI: 1S/C20H22BFN2O4S/c1-13-6-8-15(9-7-13)29(25,26)24-12-17(16-10-14(22)11-23-18(16)24)21-27-19(2,3)20(4,5)28-21/h6-12H,1-5H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CN(C3=C2C=C(C=N3)F)S(=O)(=O)C4=CC=C(C=C4)C
• Molecular Weight: 416.27
• Reaxy-Rn: 22644573
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22644573&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Tosyl compounds Pyrrolopyridines Benzenesulfonyl compounds Aryl fluorides Substituted pyrroles Pyridines and derivatives Sulfonyls Boronic acid esters Dioxaborolanes Heteroaromatic compounds Organosulfonic acids and derivatives Organic metalloid salts Azacyclic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives Organofluorides Organometalloid compounds Organonitrogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Tosyl compound - Benzenesulfonyl group - Pyrrolopyridine - Toluene - Aryl fluoride - Aryl halide - Substituted pyrrole - Pyridine - Heteroaromatic compound - Pyrrole - 1,3,2-dioxaborolane - Boronic acid ester - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Boronic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Organoheterocyclic compound - Organonitrogen compound - Organofluoride - Organic metalloid moeity - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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

• Sensitivity: moisture sensitive
• Molecular Weight: 416.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 416.138 Da
• Monoisotopic Mass: 416.138 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 704.000
• 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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