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1-Benzothiophen-2-ylboronic acid(contains varying amounts of Anhydride) - 96%, high purity , CAS No.98437-23-1
Basic Description
Synonyms
1-Benzothiophene-2-boronic acid | 2-Benzothienylboronic acid | Benzo[b]thien-2-ylboronic acid
Specifications & Purity
≥96%
Shipped In
Normal
Product Description
Benzo[b]thiophene-2-boronic acid is used in the synthesis of phosphorescent sensor for quantification of copper(II) ion, UV promoted phenanthridine syntheses, Preparation of CYP11B1 inhibitors for treatment of cortisol dependent diseases, PDE4 inhibitors, Suzuki-Miyaura cross-coupling reactions.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzothiophenes
Subclass
1-benzothiophenes
Intermediate Tree Nodes
Not available
Direct Parent
1-benzothiophenes
Alternative Parents
2,3,5-trisubstituted thiophenes Benzenoids Heteroaromatic compounds Boronic acids Organic metalloid salts Organoboron compounds Organic oxygen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
1-benzothiophene - 2,3,5-trisubstituted thiophene - 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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
1-benzothiophen-2-ylboronic acid
INCHI
InChI=1S/C8H7BO2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H
InChIKey
YNCYPMUJDDXIRH-UHFFFAOYSA-N
Smiles
B(C1=CC2=CC=CC=C2S1)(O)O
Isomeric SMILES
B(C1=CC2=CC=CC=C2S1)(O)O
WGK Germany
3
Molecular Weight
178.02
Beilstein
1637924
Reaxy-Rn
1637924
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1637924&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Soluble in tetrahydrofuran, insoluble in water
Melt Point(°C)
260℃
Molecular Weight
178.020 g/mol
XLogP3
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
Citations of This Product
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2 Citations
H2405154