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

CAS: 60-93-5 Cat. No.: Q304127 Molecular Weight: 397.339 EC Number: 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

Overview

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

Specifications

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,

Specifications & Purity

≥98%

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504756057
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756057
• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 397.339

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: DMSO: 10 mM
• Flash Point(°C): 253.7ºC
• Boil Point(°C): 495.9ºC at 760 mmHg
• Melt Point(°C): 238-240 °C
• Molecular Weight: 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

XLogP3