benzo[b]thiophen-3-ylboronic acid (contains varying amounts of Anhydride) - ≥97% , CAS No.113893-08-6

CAS: 113893-08-6 Cat. No.: B290885 Molecular Weight: 178.01 EC Number: 808-005-7

GRADE & PURITY ≥97%

Synonyms

QVANIYYVZZLQJP-UHFFFAOYSA-N | Z1255383526 | (1-benzothiophen-3-yl)boronic acid | NCGC00092009-01 | benzo[b]thiophen-3-ylboronic acid | AKOS004116364 | Benzo[b]thien-3-ylboronic acid | Benzo[b]thien-3-ylboronic acid, >=95.0% | NCGC00092009-03 | Thianaphthe

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

application：

Benzo[b]thien-3-ylboronic acid can be used:

To prepare thienyl substituted pyrimidine derivatives as potent antimycobacterial compounds.

To prepare 3-O-protected 17-heteroaryl-3-hydroxyestra-1,3,5,16-tetraene-16-carbaldehyde, which in turn is used for the synthesis of heteroarenes-annelated estranes.

As a substrate in the study of metal-free coupling reactions of allylic alcohols with heteroaryl boronic acids.

As a starting material for the preparation of thienyl based quinoline and pyridine ligands, which are further used to synthesize platinum complexes.

Specifications

Synonyms

QVANIYYVZZLQJP-UHFFFAOYSA-N | Z1255383526 | (1-benzothiophen-3-yl)boronic acid | NCGC00092009-01 | benzo[b]thiophen-3-ylboronic acid | AKOS004116364 | Benzo[b]thien-3-ylboronic acid | Benzo[b]thien-3-ylboronic acid, >=95.0% | NCGC00092009-03 | Thianaphthe

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504761938
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761938
• Canonical Smiles: B(C1=CSC2=CC=CC=C12)(O)O
• IUPAC Name: 1-benzothiophen-3-ylboronic acid
• InChIKey: QVANIYYVZZLQJP-UHFFFAOYSA-N
• INCHI: 1S/C8H7BO2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5,10-11H
• Isomeric SMILES: B(C1=CSC2=CC=CC=C12)(O)O
• Molecular Weight: 178.01
• Reaxy-Rn: 4992145
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4992145&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiophenes
      • Subclass 1-benzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophenes
• Alternative Parents: Benzenoids Thiophenes Heteroaromatic compounds Boronic acids Organic metalloid salts Organoboron compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - Benzenoid - Heteroaromatic compound - Thiophene - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organoboron compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
• 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

Associated Targets(Human)

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Sensitive to air; Sensitive to humidity
• Molecular Weight: 178.020 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 178.026 Da
• Monoisotopic Mass: 178.026 Da
• Topological Polar Surface Area: 68.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 165.000
• 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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