Ethyl 3-aminobenzo[b]thiophene-2-carboxylate - ≥97% , CAS No.34761-09-6

CAS: 34761-09-6 Cat. No.: E192896 Molecular Weight: 221.28 EC Number: 127-292-3

GRADE & PURITY ≥97%

Synonyms

BS-4299 | ethyl 3-amino-1-benzothiophene-2-carboxylate | EN300-53562 | Maybridge1_003360 | A874869 | F1606-0080 | ethyl 3-aminobenzothiophene-2-carboxylate | XZSFZYVMRZLUOJ-UHFFFAOYSA-N | Z802626906 | O11771 | DTXSID60352658 | STK350918 | MFCD00661903 | e

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

BS-4299 | ethyl 3-amino-1-benzothiophene-2-carboxylate | EN300-53562 | Maybridge1_003360 | A874869 | F1606-0080 | ethyl 3-aminobenzothiophene-2-carboxylate | XZSFZYVMRZLUOJ-UHFFFAOYSA-N | Z802626906 | O11771 | DTXSID60352658 | STK350918 | MFCD00661903 | e

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(C2=CC=CC=C2S1)N
• IUPAC Name: ethyl 3-amino-1-benzothiophene-2-carboxylate
• InChIKey: XZSFZYVMRZLUOJ-UHFFFAOYSA-N
• INCHI: 1S/C11H11NO2S/c1-2-14-11(13)10-9(12)7-5-3-4-6-8(7)15-10/h3-6H,2,12H2,1H3
• Isomeric SMILES: CCOC(=O)C1=C(C2=CC=CC=C2S1)N
• Molecular Weight: 221.28
• Reaxy-Rn: 1428834
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1428834&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 and derivatives Benzenoids Aminothiophenes Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - Thiophene carboxylic acid or derivatives - Aminothiophene - Benzenoid - Thiophene - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organopnictogen compound - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: light sensitive
• Molecular Weight: 221.280 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 221.051 Da
• Monoisotopic Mass: 221.051 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 247.000
• 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