Desethylamodiaquine-(ethyl-d₅) - ≥97 atom% D,≥98% , CAS No.1173023-19-2

CAS: 1173023-19-2 Cat. No.: D464224 Peso molecular: 332.84 Número EC: 690-549-8

GRADE & PURITY ≥97 atom% D,≥98%

Synonyms

1173023-19-2 | DTXSID90661886 | 4-[(7-chloroquinolin-4-yl)amino]-2-[(1,1,2,2,2-pentadeuterioethylamino)methyl]phenol | 4-[(7-Chloroquinolin-4-yl)amino]-2-{[(~2~H_5_)ethylamino]methyl}phenol | N-Desethyl Amodiaquin-d5 | Desethylamodiaquine-[2H5] | N-Deseth

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Clinical MS, Metabolism, Metabolomics

Specifications

Sinónimos

1173023-19-2 | DTXSID90661886 | 4-[(7-chloroquinolin-4-yl)amino]-2-[(1, 1, 2, 2, 2-pentadeuterioethylamino)methyl]phenol | 4-[(7-Chloroquinolin-4-yl)amino]-2-{[(~2~H_5_)ethylamino]methyl}phenol | N-Desethyl Amodiaquin-d5 | Desethylamodiaquine-[2H5] | N-Deseth

Especificaciones y pureza

≥97 atom% D, ≥98%

Condiciones de almacenamiento de almacenamiento

Protected from light, Store at -20°C

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

≥97 atom% D, ≥98%

Nombres e identificadores

• Sonrisas canónicas: CCNCC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O
• IUPAC Name: 4-[(7-chloroquinolin-4-yl)amino]-2-[(1,1,2,2,2-pentadeuterioethylamino)methyl]phenol
• InChIKey: VRXFDHAGFYWGHT-ZBJDZAJPSA-N
• INCHI: 1S/C18H18ClN3O/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)/i1D3,2D2
• Isómeros SMILES: [2H]C([2H])([2H])C([2H])([2H])NCC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O
• CAS alternativo: 79352-78-6（Unlabeled）
• Peso molecular: 332.84
• Reaxy-Rn: 282221
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=282221&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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 Organooxygen compounds Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-aminoquinoline - Haloquinoline - Chloroquinoline - Aminophenol - P-aminophenol - Benzylamine - Phenylmethylamine - Aniline or substituted anilines - 1-hydroxy-2-unsubstituted benzenoid - Aminopyridine - Phenol - Aralkylamine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Primary aromatic amine - Pyridine - Benzenoid - Heteroaromatic compound - Secondary aliphatic amine - Azacycle - Secondary amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Light sensitive
• Peso molecular: 332.800 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 332.145 Da
• Monoisotopic Mass: 332.145 Da
• Topological Polar Surface Area: 57.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 370.000
• Isotope Atom Count: 5
• 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: 1