Ethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate - ≥97% , CAS No.4815-29-6

CAS: 4815-29-6 Cat. No.: E633966 Molecular Weight: 211.28 EC Number: 674-837-0 PubChem CID: 264105

GRADE & PURITY ≥97%

Synonyms

NSC99004 | NSC-99004 | 4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-amino-5,6-dihydro-, ethyl ester | AH-357/03337056 | Ethyl 2-Amino-4H,5H,6H-Cyclopenta[B]Thiophene-3-Carboxylate | ethyl 2-amino-5,6-dihydro-4h-cyclopenta[b]-thiophene-3-carboxylate | Et

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

NSC99004 | NSC-99004 | 4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-amino-5, 6-dihydro-, ethyl ester | AH-357/03337056 | Ethyl 2-Amino-4H, 5H, 6H-Cyclopenta[B]Thiophene-3-Carboxylate | ethyl 2-amino-5, 6-dihydro-4h-cyclopenta[b]-thiophene-3-carboxylate | Et

Specifications & Purity

≥97%

Storage

Store at 2-8°C

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(SC2=C1CCC2)N
• IUPAC Name: ethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• InChIKey: BOJXCJDYZJSPMZ-UHFFFAOYSA-N
• INCHI: 1S/C10H13NO2S/c1-2-13-10(12)8-6-4-3-5-7(6)14-9(8)11/h2-5,11H2,1H3
• Isomeric SMILES: CCOC(=O)C1=C(SC2=C1CCC2)N
• Alternate CAS: 4815-29-6
• PubChem CID: 264105
• NSC Number: 99004
• Molecular Weight: 211.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass Aminothiophenes
        • Level5 2-aminothiophenes
          • Level6 3,4,5-trisubstituted-2-aminothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: Aminothiophenes
• Intermediate Tree Nodes: 2-aminothiophenes
• Direct Parent: 3,4,5-trisubstituted-2-aminothiophenes
• Alternative Parents: Thiophene carboxylic acids and derivatives 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: 3,4,5-trisubstituted-2-aminothiophene - Thiophene carboxylic acid or derivatives - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3,4,5-trisubstituted-2-aminothiophenes. These are organic compounds containing a thiophene ring substituted at the 2-,3-,4-, and 5-position, with an amine group at the 2-position.
• 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

• Molecular Weight: 211.280 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 211.067 Da
• Monoisotopic Mass: 211.067 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 234.000
• 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