2-Acetylbenzothiophene - ≥98% , CAS No.22720-75-8

CAS: 22720-75-8 Cat. No.: A119133 Molecular Weight: 176.23 EC Number: 245-177-7

GRADE & PURITY ≥98%

Synonyms

1-piperidinecarboxylic acid, 3-amino-, 1,1-dimethylethyl ester, (3s)- | MFCD00090217 | 1-(1-benzothiophen-2-yl)ethan-1-one | AKOS000280479 | Ethanone, 1-benzo[b]thienyl- | 1-Benzo(b)thien-2-ylethan-1-one | SGSGCQGCVKWRNM-UHFFFAOYSA-N | 1-Benzo-[b]thien-2-

Storage

Room temperature

Shipped In

Normal

Overview

Starter in benzothiophene chemistry.

Specifications

Synonyms

1-piperidinecarboxylic acid, 3-amino-, 1, 1-dimethylethyl ester, (3s)- | MFCD00090217 | 1-(1-benzothiophen-2-yl)ethan-1-one | AKOS000280479 | Ethanone, 1-benzo[b]thienyl- | 1-Benzo(b)thien-2-ylethan-1-one | SGSGCQGCVKWRNM-UHFFFAOYSA-N | 1-Benzo-[b]thien-2-

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488186569
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186569
• Canonical Smiles: CC(=O)C1=CC2=CC=CC=C2S1
• IUPAC Name: 1-(1-benzothiophen-2-yl)ethanone
• InChIKey: SGSGCQGCVKWRNM-UHFFFAOYSA-N
• INCHI: 1S/C10H8OS/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h2-6H,1H3
• Isomeric SMILES: CC(=O)C1=CC2=CC=CC=C2S1
• WGK Germany: 3
• Molecular Weight: 176.23
• Reaxy-Rn: 118114
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=118114&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: Aryl alkyl ketones 2,3,5-trisubstituted thiophenes Benzenoids Heteroaromatic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - Aryl alkyl ketone - Aryl ketone - 2,3,5-trisubstituted thiophene - Benzenoid - Heteroaromatic compound - Thiophene - Ketone - 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(non-human)

Mus musculus (284745 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 86-90°C
• Molecular Weight: 176.240 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 176.03 Da
• Monoisotopic Mass: 176.03 Da
• Topological Polar Surface Area: 45.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 190.000
• 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