1-methylpyrrolidine-2,3-dione - ≥97% , CAS No.42599-26-8

CAS: 42599-26-8 Cat. No.: M680333 Molecular Weight: 113.11 EC Number: 861-747-3 PubChem CID: 12211348

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

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: CN1CCC(=O)C1=O
• IUPAC Name: 1-methylpyrrolidine-2,3-dione
• InChIKey: DHFODCCTNFXCCQ-UHFFFAOYSA-N
• INCHI: 1S/C5H7NO2/c1-6-3-2-4(7)5(6)8/h2-3H2,1H3
• Isomeric SMILES: CN1CCC(=O)C1=O
• PubChem CID: 12211348
• Molecular Weight: 113.11

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 Tertiary carboxylic acid amides Lactams Cyclic ketones Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrrolidone - 2-pyrrolidone - 3-pyrrolidone - N-alkylpyrrolidine - Tertiary carboxylic acid amide - Carboxamide group - Ketone - Lactam - Cyclic ketone - Azacycle - Carboxylic acid derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - 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: 113.110 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 113.048 Da
• Monoisotopic Mass: 113.048 Da
• Topological Polar Surface Area: 37.400 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 141.000
• 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