N-Desethyl amodiaquine dihydrochloride - ≥99% , CAS No.79049-30-2

CAS: 79049-30-2 Cat. No.: N648543 Molecular Weight: 400.73 EC Number: 642-211-6 PubChem CID: 45358918

GRADE & PURITY ≥99%

Synonyms

AS-78689 | HY-128554A | 4-((7-Chloroquinolin-4-yl)amino)-2-((ethylamino)methyl)phenol dihydrochloride | 4-[(7-chloroquinolin-4-yl)amino]-2-(ethylaminomethyl)phenol;dihydrochloride | N-desethyl Amodiaquine HCl | 4-[(7-Chloroquinolin-4-yl)amino]-2-[(ethylam

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Overview

N-Desethyl amodiaquine dihydrochloride is the biologically active metabolite of Amodiaquine . N-Desethyl amodiaquine dihydrochloride is an antiparasitic agent, has inhibitory for strains V1/S and 3D7 with IC 50 values of 97 nM and 25 nM, respectively. N-Desethyl amodiaquine dihydrochloride can be used for the research of malaria.

In Vitro

N-Desethyl amodiaquine dihydrochloride has inhibitory for strains V1/S and 3D7 with IC 50 values of 97 nM and 25 nM, respectively. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Specifications

Synonyms

AS-78689 | HY-128554A | 4-((7-Chloroquinolin-4-yl)amino)-2-((ethylamino)methyl)phenol dihydrochloride | 4-[(7-chloroquinolin-4-yl)amino]-2-(ethylaminomethyl)phenol;dihydrochloride | N-desethyl Amodiaquine HCl | 4-[(7-Chloroquinolin-4-yl)amino]-2-[(ethylam

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

N-Desethyl amodiaquine dihydrochloride is the biologically active metabolite of Amodiaquine ( HY-B1322A ). N-Desethyl amodiaquine dihydrochloride is an antiparasitic agent, has inhibitory for strains V1/S and 3D7 with IC 50 values of 97 nM and 25 nM, resp

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCNCC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O.Cl.Cl
• IUPAC Name: 4-[(7-chloroquinolin-4-yl)amino]-2-(ethylaminomethyl)phenol;dihydrochloride
• InChIKey: BCYBRFGUODDEGH-UHFFFAOYSA-N
• INCHI: 1S/C18H18ClN3O.2ClH/c1-2-20-11-12-9-14(4-6-18(12)23)22-16-7-8-21-17-10-13(19)3-5-15(16)17;;/h3-10,20,23H,2,11H2,1H3,(H,21,22);2*1H
• Isomeric SMILES: CCNCC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O.Cl.Cl
• PubChem CID: 45358918
• Molecular Weight: 400.73

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Aminoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Aminoquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-aminoquinolines
• Alternative Parents: Chloroquinolines p-Aminophenols Phenylmethylamines Aniline and substituted anilines Benzylamines 1-hydroxy-2-unsubstituted benzenoids Aminopyridines and derivatives Aralkylamines Primary aromatic amines Aryl chlorides Heteroaromatic compounds Dialkylamines Azacyclic compounds Hydrocarbon derivatives Hydrochlorides Organooxygen compounds Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-aminoquinoline - Haloquinoline - Chloroquinoline - Aminophenol - P-aminophenol - Phenylmethylamine - Aniline or substituted anilines - Benzylamine - 1-hydroxy-2-unsubstituted benzenoid - Aminopyridine - Phenol - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Aryl halide - Pyridine - Primary aromatic amine - Aryl chloride - Heteroaromatic compound - Secondary aliphatic amine - Azacycle - Secondary amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrochloride - Amine - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.
• 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: H2O : 100 mg/mL (249.54 mM; Need ultrasonic) DMSO : 62.5 mg/mL (155.97 mM; Need ultrasonic)
• Molecular Weight: 400.700 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 399.067 Da
• Monoisotopic Mass: 399.067 Da
• Topological Polar Surface Area: 57.200 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 370.000
• 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: 3

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