1,5-Dimethylpyrrolidine-2,4-dione triacetate - ≥95% , CAS No.1624262-33-4

CAS: 1624262-33-4 Cat. No.: D936924 Molecular Weight: 307.300

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1C(=O)CC(=O)N1C.CC(=O)O.CC(=O)O.CC(=O)O
• IUPAC Name: acetic acid;1,5-dimethylpyrrolidine-2,4-dione
• InChIKey: UIMYFWLHHOVUHM-UHFFFAOYSA-N
• INCHI: 1S/C6H9NO2.3C2H4O2/c1-4-5(8)3-6(9)7(4)2;3*1-2(3)4/h4H,3H2,1-2H3;3*1H3,(H,3,4)
• Molecular Weight: 307.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass N-alkylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: N-alkylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylpyrrolidines
• Alternative Parents: Pyrrolidine-3-ones Pyrrolidine-2-ones 1,3-dicarbonyl compounds Tertiary carboxylic acid amides Tertiary amines Lactams Cyclic ketones Amino acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Pyrrolidone - 2-pyrrolidone - 3-pyrrolidone - 1,3-dicarbonyl compound - N-alkylpyrrolidine - Tertiary carboxylic acid amide - Cyclic ketone - Carboxamide group - Ketone - Tertiary amine - Amino acid or derivatives - Lactam - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-alkylpyrrolidines. These are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 307.300 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 0
• Exact Mass: 307.127 Da
• Monoisotopic Mass: 307.127 Da
• Topological Polar Surface Area: 149.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 195.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 4

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