Benzo[b]thiophene-2-carboxylic Acid - ≥98%(HPLC)(T) , CAS No.6314-28-9

CAS: 6314-28-9 Cat. No.: B152934 Molecular Weight: 178.21 EC Number: 613-148-1

GRADE & PURITY ≥98%(HPLC)(T)

Synonyms

AKOS000266073 | BL-5583 | DivK1c_001383 | L-Leucine, L-tyrosyl-D-alanylglycyl-L-phenylalanyl- | 1-Benzothiophene-2-carboxylic acid # | HLR49221FQ | J-800126 | Kaempferol-7-O- | NSC40258 | NSC-40258 | W-204306 | 2-benzo[b]thiophenecarboxylic acid | F2191-0

Storage

Room temperature

Shipped In

Normal

Overview

Thianaphthene-2-carboxylic acid, a benzothiophene,is a heterocyclic sulfur compound. It undergoes degradation (23%) by employing a mixture of washed cells of Rhodococcus erythropolis DS-3 and Gordonia sp. C-6.
Thianaphthene-2-carboxylic acid may be used for the fabrication of carboxylated conducting polymer/CNTs (carbon nanotubes) composites thin films.

Specifications

Synonyms

AKOS000266073 | BL-5583 | DivK1c_001383 | L-Leucine, L-tyrosyl-D-alanylglycyl-L-phenylalanyl- | 1-Benzothiophene-2-carboxylic acid # | HLR49221FQ | J-800126 | Kaempferol-7-O- | NSC40258 | NSC-40258 | W-204306 | 2-benzo[b]thiophenecarboxylic acid | F2191-0

Specifications & Purity

≥98%(HPLC)(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)(T)

Names and Identifiers

• Pubchem Sid: 488186948
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186948
• Canonical Smiles: C1=CC=C2C(=C1)C=C(S2)C(=O)O
• IUPAC Name: 1-benzothiophene-2-carboxylic acid
• InChIKey: DYSJMQABFPKAQM-UHFFFAOYSA-N
• INCHI: 1S/C9H6O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)
• Isomeric SMILES: C1=CC=C2C(=C1)C=C(S2)C(=O)O
• WGK Germany: 3
• Molecular Weight: 178.21
• Reaxy-Rn: 124613
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=124613&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: Thiophene carboxylic acids 2,3,5-trisubstituted thiophenes Benzenoids Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - 2,3,5-trisubstituted thiophene - Thiophene carboxylic acid or derivatives - Thiophene carboxylic acid - Benzenoid - Heteroaromatic compound - Thiophene - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen 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)

CYP2A6 Tchem Cytochrome P450 2A6 (2861 Activities)

Discover Target: CYP2A6

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

BCL2L1 Tchem Apoptosis regulator Bcl-X (2604 Activities)

Discover Target: BCL2L1

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)

Discover Target: Ptpn1

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

NS3 NS3 (1121 Activities)

Discover Target: NS3

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in ethanol, acetone and chloroform. Insoluble in water.
• Melt Point(°C): 241-244°C
• Molecular Weight: 178.210 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 178.009 Da
• Monoisotopic Mass: 178.009 Da
• Topological Polar Surface Area: 65.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 193.000
• 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