3-(4-Aminobutyl)-1,3-thiazolidine-2,4-dione - ≥95% , CAS No.695806-25-8

CAS: 695806-25-8 Cat. No.: A1326041 Molecular Weight: 188.25

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C(=O)N(C(=O)S1)CCCCN
• IUPAC Name: 3-(4-aminobutyl)-1,3-thiazolidine-2,4-dione
• InChIKey: NDVCULYQRPVLGL-UHFFFAOYSA-N
• INCHI: 1S/C7H12N2O2S/c8-3-1-2-4-9-6(10)5-12-7(9)11/h1-5,8H2
• Molecular Weight: 188.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Thiazolidines
        • Level5 Thiazolidinones
          • Level6 Thiazolidinediones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Thiazolidines
• Intermediate Tree Nodes: Thiazolidinones
• Direct Parent: Thiazolidinediones
• Alternative Parents: Dicarboximides Thiocarbamic acid derivatives Amino acids and derivatives Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Thiazolidinedione - Dicarboximide - Amino acid or derivatives - Thiocarbamic acid derivative - Carboxylic acid derivative - Azacycle - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Amine - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiazolidinediones. These are heterocyclic compounds containing a thiazolidine ring which bears two ketone groups.
• 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: 188.250 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 188.062 Da
• Monoisotopic Mass: 188.062 Da
• Topological Polar Surface Area: 88.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 196.000
• 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