Quinine salicylate - ≥95% , CAS No.750-90-3

CAS: 750-90-3 Cat. No.: Q938800 Peso molecular: 462.500 Número EC: EINECS212-027-7

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.C1=CC=C(C(=C1)C(=O)O)O
• IUPAC Name: (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;2-hydroxybenzoic acid
• InChIKey: MAYUSTFJKJSJNC-DSXUQNDKSA-N
• INCHI: 1S/C20H24N2O2.C7H6O3/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;8-6-4-2-1-3-5(6)7(9)10/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1-4,8H,(H,9,10)/t13-,14-,19-,20+;/m0./s1
• Peso molecular: 462.500

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: 4-quinolinemethanols Salicylic acids Benzoic acids Quinuclidines Anisoles Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Aralkylamines Pyridines and derivatives Piperidines Vinylogous acids Heteroaromatic compounds 1,2-aminoalcohols Secondary alcohols Trialkylamines Carboxylic acids Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Aromatic alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Cinchonan-skeleton - 4-quinolinemethanol - Hydroxybenzoic acid - Quinoline - Salicylic acid or derivatives - Salicylic acid - Benzoic acid or derivatives - Benzoic acid - Anisole - Benzoyl - Quinuclidine - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Aralkylamine - Monocyclic benzene moiety - Piperidine - Pyridine - Benzenoid - Vinylogous acid - Heteroaromatic compound - 1,2-aminoalcohol - Tertiary aliphatic amine - Secondary alcohol - Tertiary amine - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Alcohol - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Aromatic alcohol - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - 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

• Peso molecular: 462.500 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 462.215 Da
• Monoisotopic Mass: 462.215 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 590.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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

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