(S)-(−)-N-(Trifluoroacetyl)pyrrolidine-2-carbonyl chloride solution - 0.1M in methylene chloride , CAS No.36724-68-2

CAS: 36724-68-2 Cat. No.: S465827 Molecular Weight: 229.58 EC Number: 624-452-9 PubChem CID: 3082449

GRADE & PURITY 0.1M in methylene chloride

Synonyms

NTPC | 2-Pyrrolidinecarbonyl chloride, 1-(trifluoroacetyl)-, (S)- | N-trifluoroacetyl-(S)-prolyl chloride | (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl chloride | (S)-(-)-N-(Trifluoroacetyl)pyrrolidine-2-carbonyl solution | AKOS005622541 | n-trif

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Description

(S)-(−)-N-(Trifluoroacetyl)pyrrolidine-2-carbonyl chloride can be used as a chiral derivatization reagent:In the chiral separation of psychoactive, cathinone- and amphetamine-related drugs using GC-MS technique.In the estimation of cathinone related drug enantiomers in biological samples like urine and plasma using GC-MS technique.

Specifications

Synonyms

NTPC | 2-Pyrrolidinecarbonyl chloride, 1-(trifluoroacetyl)-, (S)- | N-trifluoroacetyl-(S)-prolyl chloride | (2S)-1-(2, 2, 2-trifluoroacetyl)pyrrolidine-2-carbonyl chloride | (S)-(-)-N-(Trifluoroacetyl)pyrrolidine-2-carbonyl solution | AKOS005622541 | n-trif

Specifications & Purity

0.1M in methylene chloride

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: C1CC(N(C1)C(=O)C(F)(F)F)C(=O)Cl
• IUPAC Name: (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl chloride
• InChIKey: NUOYJPPISCCYDH-BYPYZUCNSA-N
• INCHI: 1S/C7H7ClF3NO2/c8-5(13)4-2-1-3-12(4)6(14)7(9,10)11/h4H,1-3H2/t4-/m0/s1
• Isomeric SMILES: C1C[C@H](N(C1)C(=O)C(F)(F)F)C(=O)Cl
• PubChem CID: 3082449
• Molecular Weight: 229.58

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Proline and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Proline and derivatives
• Alternative Parents: Pyrrolidine carboxylic acids and derivatives N-acylpyrrolidines Tertiary carboxylic acid amides Azacyclic compounds Acyl chlorides Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Proline or derivatives - N-acylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Tertiary carboxylic acid amide - Pyrrolidine - Carboxamide group - Acyl chloride - Acyl halide - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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: 229.580 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 229.012 Da
• Monoisotopic Mass: 229.012 Da
• Topological Polar Surface Area: 37.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 266.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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