1-(Phenylsulfonyl)-3-indolylboronic acid pinacol ester - ≥97% , CAS No.870717-93-4

CAS: 870717-93-4 Cat. No.: B177791 Molecular Weight: 383.27 EC Number: 625-351-2

GRADE & PURITY ≥97%

Synonyms

1-(Phenylsulfonyl)-1H-indole-3-boronic Acid Pinacol Ester | 1-(Benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole | 1-(Phenylsulfonyl)-3-indoleboronic acid, pinacol ester | FT-0753119 | SY096943 | 1-(Phenylsulfonyl)indole-3-boronic

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

1-(Phenylsulfonyl)-3-indolylboronic acid pinacol ester can be used: In one or two key synthetic steps for the preparation of a key intermediate of lycogarubin C. To prepare 3-(4,5-dibromo-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-imidazol-2-yl)-1-(phenylsulfonyl)-1H-indole, a key intermediate for the synthesis of tubulin inhibitor VERU-111 analogs.

Specifications

Synonyms

1-(Phenylsulfonyl)-1H-indole-3-boronic Acid Pinacol Ester | 1-(Benzenesulfonyl)-3-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)-1H-indole | 1-(Phenylsulfonyl)-3-indoleboronic acid, pinacol ester | FT-0753119 | SY096943 | 1-(Phenylsulfonyl)indole-3-boronic

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

• Pubchem Sid: 504768302
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768302
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CN(C3=CC=CC=C23)S(=O)(=O)C4=CC=CC=C4
• IUPAC Name: 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
• InChIKey: OMZLHWZHHPAZPW-UHFFFAOYSA-N
• INCHI: 1S/C20H22BNO4S/c1-19(2)20(3,4)26-21(25-19)17-14-22(18-13-9-8-12-16(17)18)27(23,24)15-10-6-5-7-11-15/h5-14H,1-4H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CN(C3=CC=CC=C23)S(=O)(=O)C4=CC=CC=C4
• WGK Germany: 3
• Molecular Weight: 383.27
• Reaxy-Rn: 20997921
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20997921&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: Benzenesulfonyl compounds Indoles Substituted pyrroles Sulfonyls Organosulfonic acids and derivatives Boronic acid esters Dioxaborolanes Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organic metalloid salts Hydrocarbon derivatives Organic oxides Organoboron compounds Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Indole - Indole or derivatives - Benzenesulfonyl group - Substituted pyrrole - Boronic acid ester - 1,3,2-dioxaborolane - Pyrrole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Heteroaromatic compound - Boronic acid derivative - Organoheterocyclic compound - Organic metalloid salt - Azacycle - Oxacycle - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organoboron compound - Organic salt - Organopnictogen compound - Hydrocarbon derivative - 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

• Melt Point(°C): 120-125°C
• Molecular Weight: 383.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 383.136 Da
• Monoisotopic Mass: 383.136 Da
• Topological Polar Surface Area: 65.900 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 637.000
• 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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