N-(4-Trifluoromethylbenzyl)cinchoninium bromide - ≥95% , CAS No.95088-20-3

CAS: 95088-20-3 Cat. No.: N347306 Peso molecular: 533.42 Número EC: 623-726-5 PubChem CID: 11421253

GRADE & PURITY ≥95%

Synonyms

(2R,4S,5R)-2-((S)-hydroxy(quinolin-4-yl)methyl)-1-(4-(trifluoromethyl)benzyl)-5-vinyl-1-azoniabicyclo[2.2.2]octane bromide | (S)-[(2R,4S,5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;bromide |

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Descripción general

Remainder N-[4-(trifluoromethyl)benzyl]dihydrochoninium bromide.

Specifications

Sinónimos

(2R, 4S, 5R)-2-((S)-hydroxy(quinolin-4-yl)methyl)-1-(4-(trifluoromethyl)benzyl)-5-vinyl-1-azoniabicyclo[2.2.2]octane bromide | (S)-[(2R, 4S, 5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;bromide |

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged, Desiccated

Enviado en

Wet ice

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

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C=CC1C[N+]2(CCC1CC2C(C3=CC=NC4=CC=CC=C34)O)CC5=CC=C(C=C5)C(F)(F)F.[Br-]
• IUPAC Name: (S)-[(2R,4S,5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;bromide
• InChIKey: LOCWWLLFHKDFLF-KFGLDPKJSA-M
• INCHI: 1S/C27H28F3N2O.BrH/c1-2-19-17-32(16-18-7-9-21(10-8-18)27(28,29)30)14-12-20(19)15-25(32)26(33)23-11-13-31-24-6-4-3-5-22(23)24;/h2-11,13,19-20,25-26,33H,1,12,14-17H2;1H/q+1;/p-1/t19-,20-,25+,26-,32?;/m0./s1
• Isómeros SMILES: C=C[C@H]1C[N+]2(CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O)CC5=CC=C(C=C5)C(F)(F)F.[Br-]
• WGK Alemania: 3
• PubChem CID: 11421253
• Peso molecular: 533.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Clase Cinchona alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Clase: Cinchona alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinchona alkaloids
• Alternative Parents: N-benzylpiperidines 4-quinolinemethanols Trifluoromethylbenzenes Benzylamines Phenylmethylamines Quinuclidines Aralkylamines Pyridines and derivatives Heteroaromatic compounds Tetraalkylammonium salts Secondary alcohols 1,2-aminoalcohols Azacyclic compounds Organofluorides Organic zwitterions Organic bromide salts Hydrocarbon derivatives Aromatic alcohols Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cinchonan-skeleton - N-benzylpiperidine - Benzylpiperidine - 4-quinolinemethanol - Quinoline - Trifluoromethylbenzene - Benzylamine - Phenylmethylamine - Quinuclidine - Aralkylamine - Monocyclic benzene moiety - Piperidine - Pyridine - Benzenoid - Tetraalkylammonium salt - Heteroaromatic compound - Quaternary ammonium salt - Secondary alcohol - 1,2-aminoalcohol - Organoheterocyclic compound - Azacycle - Alcohol - Hydrocarbon derivative - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organic bromide salt - Aromatic alcohol - Amine - Organic zwitterion - Alkyl halide - Organic salt - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cinchona alkaloids. These are alkaloids structurally characterized by the presence of the cinchonan skeleton, which consists of a quinoline linked to an azabicyclo[2.2.2]octane moiety.
• 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

• Sensibilidad: Moisture sensitive.
• Punto de fusión (°C): 245° C
• Peso molecular: 533.400 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 532.134 Da
• Monoisotopic Mass: 532.134 Da
• Topological Polar Surface Area: 33.100 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 691.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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: 2

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