Quinine dihydrochloride - ≥98% , CAS No.60-93-5

CAS: 60-93-5 Cat. No.: Q304127 Peso molecular: 397.339 Número EC: 200-493-4 PubChem CID: 91429

GRADE & PURITY ≥98%

Synonyms

Quinine 2HCl | AKOS027427032 | Quinine (dihydrochloride) | Quininedihydrochloride | (R)-(6-Methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol dihydrochloride | Chinindihydrochlorid [German] | Cinchonan-9-ol, 6'-methoxy-, dihydrochloride,

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Descripción general

Quinine Dihydrochloride is a primary alkaloid of various species of Cinchona (Rubiaceae). It is also an antimalarial and muscle relaxant (skeletal).

Specifications

Sinónimos

Quinine 2HCl | AKOS027427032 | Quinine (dihydrochloride) | Quininedihydrochloride | (R)-(6-Methoxyquinolin-4-yl)((1S, 2S, 4S, 5R)-5-vinylquinuclidin-2-yl)methanol dihydrochloride | Chinindihydrochlorid [German] | Cinchonan-9-ol, 6'-methoxy-, dihydrochloride,

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C, Desiccated

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: 504756057
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756057
• Sonrisas canónicas: COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.Cl.Cl
• IUPAC Name: (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrochloride
• InChIKey: NNKXWRRDHYTHFP-HZQSTTLBSA-N
• INCHI: 1S/C20H24N2O2.2ClH/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;;/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;2*1H/t13-,14-,19-,20+;;/m0../s1
• Isómeros SMILES: COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.Cl.Cl
• PubChem CID: 91429
• Peso molecular: 397.339

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 Quinuclidines Anisoles Alkyl aryl ethers Aralkylamines Pyridines and derivatives Piperidines Heteroaromatic compounds Trialkylamines 1,2-aminoalcohols Secondary alcohols Azacyclic compounds Hydrocarbon derivatives Aromatic alcohols Hydrochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cinchonan-skeleton - 4-quinolinemethanol - Quinoline - Anisole - Quinuclidine - Alkyl aryl ether - Aralkylamine - Piperidine - Pyridine - Benzenoid - Heteroaromatic compound - 1,2-aminoalcohol - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Ether - Azacycle - Organoheterocyclic compound - Alcohol - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Amine - Hydrochloride - Organic oxygen compound - Aromatic alcohol - 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

• Solubilidad: DMSO: 10 mM
• Punto de inflamación (°C): 253.7ºC
• Punto de ebullición (°C): 495.9ºC at 760 mmHg
• Punto de fusión (°C): 238-240 °C
• Peso molecular: 397.300 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 396.137 Da
• Monoisotopic Mass: 396.137 Da
• Topological Polar Surface Area: 45.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 457.000
• 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: 3

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