Diethyl 2,5-diaminothiophene-3,4-dicarboxylate - ≥95% , CAS No.80691-81-2

CAS: 80691-81-2 Cat. No.: D1071576 PubChem CID: 840025

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(SC(=C1C(=O)OCC)N)N
• IUPAC Name: diethyl 2,5-diaminothiophene-3,4-dicarboxylate
• InChIKey: UCZCHDINMZWYIQ-UHFFFAOYSA-N
• INCHI: 1S/C10H14N2O4S/c1-3-15-9(13)5-6(10(14)16-4-2)8(12)17-7(5)11/h3-4,11-12H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=C(SC(=C1C(=O)OCC)N)N
• Alternate CAS: 80691-81-2
• PubChem CID: 840025

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 Dicarboxylic acids and derivatives Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3,4,5-trisubstituted-2-aminothiophene - Thiophene carboxylic acid or derivatives - Dicarboxylic acid or derivatives - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organopnictogen compound - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic 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

Chemical and Physical Properties

• Molecular Weight: 258.300 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 258.067 Da
• Monoisotopic Mass: 258.067 Da
• Topological Polar Surface Area: 133.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 272.000
• 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