3-Carboxy-2,2,5,5-tetramethylpyrrolidine 1-Oxyl Free Radical - ≥98%(HPLC) , CAS No.2154-68-9

CAS: 2154-68-9 Cat. No.: C153669 Molecular Weight: 186.23 EC Number: 218-448-2

GRADE & PURITY ≥98%(HPLC)

Synonyms

DTXSID60944153 | STK524937 | BRN 4136411 | 3-Carboxy-2,2,5,5-tetramethylpyrrolidine-1-oxyl | 2,2,5,5-Tetramethyl-1-pyrrolidinyloxy-3-carboxylic acid | CHEBI:187886 | 2,2,5,5-Tetramethyl-3-carboxypyrrolidinooxy | 3-Carboxy-2,2,5,5-tetramethyl-1-pyrollidiny

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

DTXSID60944153 | STK524937 | BRN 4136411 | 3-Carboxy-2, 2, 5, 5-tetramethylpyrrolidine-1-oxyl | 2, 2, 5, 5-Tetramethyl-1-pyrrolidinyloxy-3-carboxylic acid | CHEBI:187886 | 2, 2, 5, 5-Tetramethyl-3-carboxypyrrolidinooxy | 3-Carboxy-2, 2, 5, 5-tetramethyl-1-pyrollidiny

Specifications & Purity

≥98%(HPLC)

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

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504759045
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759045
• Canonical Smiles: CC1(CC(C(N1[O])(C)C)C(=O)O)C
• InChIKey: GEPIUTWNBHBHIO-UHFFFAOYSA-N
• INCHI: 1S/C9H16NO3/c1-8(2)5-6(7(11)12)9(3,4)10(8)13/h6H,5H2,1-4H3,(H,11,12)
• Isomeric SMILES: CC1(CC(C(N1[O])(C)C)C(=O)O)C
• WGK Germany: 3
• RTECS: UY6705500
• Molecular Weight: 186.23
• Reaxy-Rn: 14849485
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14849485&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Pyrrolidine carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Pyrrolidine carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidine carboxylic acids
• Alternative Parents: Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrrolidine carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolidine carboxylic acids. These are compounds containing a pyrrolidine ring which bears a carboxylic acid. 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water (partly miscible), methanol (50 mg/ml), acetone, dichloromethane and chloroform.
• Sensitivity: heat sensitive
• Melt Point(°C): 200 °C
• Molecular Weight: 186.230 g/mol
• XLogP3: -1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 186.113 Da
• Monoisotopic Mass: 186.113 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 235.000
• 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: 1