Choline p-toluenesulfonate salt - ≥98% , CAS No.55357-38-5

CAS: 55357-38-5 Cat. No.: C331896 Peso molecular: 275.37 Número EC: 611-261-0

GRADE & PURITY ≥98%

Synonyms

AMY13769 | Choline Toluenesulfonate | BS-17581 | (2-Hydroxyethyl)trimethylammonium toluene-4-sulphonate | Choline tosylate | Choline p-toluenesulfonate salt, ~99% | 2-Hydroxy-N,N,N-trimethylethan-1-aminium 4-methylbenzenesulfonate | 2-hydroxyethyl(trimeth

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

A useful intermediate as well as a choline acetyltransferase (CHAT) substrate. May be used with organic solvents.

Specifications

Sinónimos

AMY13769 | Choline Toluenesulfonate | BS-17581 | (2-Hydroxyethyl)trimethylammonium toluene-4-sulphonate | Choline tosylate | Choline p-toluenesulfonate salt, ~99% | 2-Hydroxy-N, N, N-trimethylethan-1-aminium 4-methylbenzenesulfonate | 2-hydroxyethyl(trimeth

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488196936
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196936
• Sonrisas canónicas: CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+](C)(C)CCO
• IUPAC Name: 2-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate
• InChIKey: DVGVMQVOCJNXNJ-UHFFFAOYSA-M
• INCHI: 1S/C7H8O3S.C5H14NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-6(2,3)4-5-7/h2-5H,1H3,(H,8,9,10);7H,4-5H2,1-3H3/q;+1/p-1
• Isómeros SMILES: CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+](C)(C)CCO
• Peso molecular: 275.37
• Reaxy-Rn: 3802512
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3802512&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: p-Methylbenzenesulfonates
• Alternative Parents: Tosyl compounds Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Cholines Tetraalkylammonium salts Sulfonyls Organosulfonic acids 1,2-aminoalcohols Primary alcohols Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Not available
• Substituents: P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - Choline - Toluene - Tetraalkylammonium salt - Quaternary ammonium salt - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - 1,2-aminoalcohol - Alkanolamine - Hydrocarbon derivative - Organic oxide - Alcohol - Primary alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Organic cation - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.
• 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

Propiedades químicas y físicas

• Peso molecular: 275.370 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 275.119 Da
• Monoisotopic Mass: 275.119 Da
• Topological Polar Surface Area: 85.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 240.000
• 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: 2

XLogP3