5-(Aminomethyl)-2-pyrrolidinone oxalate , CAS No.1050590-36-7

CAS: 1050590-36-7 Cat. No.: A1263368 Molecular Weight: 204.18

Storage

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Specifications

Storage

Room temperature

Shipped In

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Names and Identifiers

• Canonical Smiles: C1CC(=O)NC1CN.C(=O)(C(=O)O)O
• IUPAC Name: 5-(aminomethyl)pyrrolidin-2-one;oxalic acid
• InChIKey: UBTSELAHPNEMDE-UHFFFAOYSA-N
• INCHI: 1S/C5H10N2O.C2H2O4/c6-3-4-1-2-5(8)7-4;3-1(4)2(5)6/h4H,1-3,6H2,(H,7,8);(H,3,4)(H,5,6)
• Molecular Weight: 204.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Pyrrolidine-2-ones Secondary carboxylic acid amides Lactams Amino acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Dicarboxylic acid or derivatives - Pyrrolidone - 2-pyrrolidone - Pyrrolidine - Amino acid or derivatives - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Primary amine - Amine - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid 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: 204.180 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 204.075 Da
• Monoisotopic Mass: 204.075 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 174.000
• 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: 2

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