N-(5-Chloro-2-pyridyl)bis(trifluoromethanesulfonimide) - ≥99% , CAS No.145100-51-2

CAS: 145100-51-2 Cat. No.: C121606 Molecular Weight: 392.68 Beilstein Registry Number: 5833971 EC Number: 629-110-2

GRADE & PURITY ≥99%

Synonyms

2-(N,N-Bis(trifluoromethylsulphonyl)amino)-5-chloropyridine | N-(5-Chloro-2-pyridinyl)-1,1,1-trifluoro-N-((trifluoromethyl)sulfonyl)methanesulfonamide | N,N-Bis(trifluoromethylsulfonyl)-5-chloro-2-pyridylamine | AC-5150 | MFCD00191833 | N-(5-chloropyridin

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

Reactant for: Suzuki-Miyaura cross coupling Synthesis of nicotinic acetylcholine receptor-selective ligands Enantioselective desymmetrizing palladium catalyzed carbonylation reactions Synthesis of high affinity niacin receptor GPR109A agonists Preparation of heteroaromatics
Provides good yields of vinyl triflates from the corresponding ketone enolates or dienolates.

Specifications

Synonyms

2-(N, N-Bis(trifluoromethylsulphonyl)amino)-5-chloropyridine | N-(5-Chloro-2-pyridinyl)-1, 1, 1-trifluoro-N-((trifluoromethyl)sulfonyl)methanesulfonamide | N, N-Bis(trifluoromethylsulfonyl)-5-chloro-2-pyridylamine | AC-5150 | MFCD00191833 | N-(5-chloropyridin

Specifications & Purity

≥99%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488189666
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189666
• Canonical Smiles: C1=CC(=NC=C1Cl)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
• IUPAC Name: N-(5-chloropyridin-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
• InChIKey: TUFGVZMNGTYAQD-UHFFFAOYSA-N
• INCHI: 1S/C7H3ClF6N2O4S2/c8-4-1-2-5(15-3-4)16(21(17,18)6(9,10)11)22(19,20)7(12,13)14/h1-3H
• Isomeric SMILES: C1=CC(=NC=C1Cl)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
• WGK Germany: 3
• Molecular Weight: 392.68
• Beilstein: 5833971
• Reaxy-Rn: 5833971
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5833971&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridines and derivatives
• Alternative Parents: Imidolactams Aryl chlorides Organosulfonic acids and derivatives Heteroaromatic compounds Aminosulfonyl compounds Trihalomethanes Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl chloride - Aryl halide - Pyridine - Imidolactam - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Heteroaromatic compound - Aminosulfonyl compound - Trihalomethane - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organic oxide - Organopnictogen compound - Organosulfur compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five 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

• Sensitivity: Moisture Sensitive; air sensitive; Hygroscopic
• Melt Point(°C): 44-47°C
• Molecular Weight: 392.700 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 3
• Exact Mass: 391.913 Da
• Monoisotopic Mass: 391.913 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 561.000
• 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