2-(2，6-Dioxopiperidin-4-yl)acetic acid - ≥97% , CAS No.6258-28-2

CAS: 6258-28-2 Cat. No.: A696624 Molecular Weight: 171.15 EC Number: 676-086-4 PubChem CID: 234331

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C(CC(=O)NC1=O)CC(=O)O
• IUPAC Name: 2-(2,6-dioxopiperidin-4-yl)acetic acid
• InChIKey: MLOIZNBOQITCOX-UHFFFAOYSA-N
• INCHI: 1S/C7H9NO4/c9-5-1-4(3-7(11)12)2-6(10)8-5/h4H,1-3H2,(H,11,12)(H,8,9,10)
• Isomeric SMILES: C1C(CC(=O)NC1=O)CC(=O)O
• PubChem CID: 234331
• Molecular Weight: 171.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Piperidinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Piperidinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinediones
• Alternative Parents: Delta lactams N-unsubstituted carboxylic acid imides Dicarboximides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidinedione - Delta-lactam - Carboxylic acid imide - Dicarboximide - Carboxylic acid imide, n-unsubstituted - Lactam - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidinediones. These are compounds containing a piperidine ring which bears two ketones.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 171.150 g/mol
• XLogP3: -1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 171.053 Da
• Monoisotopic Mass: 171.053 Da
• Topological Polar Surface Area: 83.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 220.000
• 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