Benzo[b]thiophene-3-acetic acid - ≥95% , CAS No.1131-09-5

CAS: 1131-09-5 Cat. No.: B179488 Molecular Weight: 192.2 EC Number: 214-461-2

GRADE & PURITY ≥95%

Synonyms

SR-01000621926-2 | CCG-52577 | Oprea1_783053 | 3-Benzo(b)thienylacetic acid | 3-Benzo[b]thienylacetic acid | FT-0622691 | F13984 | (Benzo[b]thiophen-3-yl)acetic acid | Maybridge1_007369 | 2-(benzo[b]thiophen-3-yl)acetic acid | Benzo[b]thiophene-3-aceticac

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SR-01000621926-2 | CCG-52577 | Oprea1_783053 | 3-Benzo(b)thienylacetic acid | 3-Benzo[b]thienylacetic acid | FT-0622691 | F13984 | (Benzo[b]thiophen-3-yl)acetic acid | Maybridge1_007369 | 2-(benzo[b]thiophen-3-yl)acetic acid | Benzo[b]thiophene-3-aceticac

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504754574
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754574
• Canonical Smiles: C1=CC=C2C(=C1)C(=CS2)CC(=O)O
• IUPAC Name: 2-(1-benzothiophen-3-yl)acetic acid
• InChIKey: VFZQJKXVHYZXMM-UHFFFAOYSA-N
• INCHI: 1S/C10H8O2S/c11-10(12)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6H,5H2,(H,11,12)
• Isomeric SMILES: C1=CC=C2C(=C1)C(=CS2)CC(=O)O
• Molecular Weight: 192.2
• Reaxy-Rn: 143357
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=143357&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 Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - Benzenoid - Heteroaromatic compound - Thiophene - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - 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)

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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): 108-112°C
• Molecular Weight: 192.240 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 192.025 Da
• Monoisotopic Mass: 192.025 Da
• Topological Polar Surface Area: 65.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 205.000
• 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