Desisopropylatrazine-d5 , CAS No.1189961-78-1

CAS: 1189961-78-1 Cat. No.: D649857 Fórmula: C₅H₃D₅ClN₅ Peso molecular: 178.63 PubChem CID: 45038866

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Desisopropylatrazine-d 5 is the deuterium labeled Desisopropylatrazine.

In Vitro

Stable heavy isotopes of hydrogen, carbon, and other elements have been incorporated into drug molecules, largely as tracers for quantitation during the drug development process. Deuteration has gained attention because of its potential to affect the pharmacokinetic and metabolic profiles of drugs. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Especificaciones

Mecanismos bioquímicos y fisiológicos

Desisopropylatrazine-d 5 is the deuterium labeled Desisopropylatrazine.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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Nombres e identificadores

Sonrisas canónicas

CCNC1=NC(=NC(=N1)N)Cl

IUPAC Name

6-chloro-2-N-(1,1,2,2,2-pentadeuterioethyl)-1,3,5-triazine-2,4-diamine

InChIKey

IVENSCMCQBJAKW-ZBJDZAJPSA-N

INCHI

1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)/i1D3,2D2

Isómeros SMILES

[2H]C([2H])([2H])C([2H])([2H])NC1=NC(=NC(=N1)N)Cl

PubChem CID

45038866

Peso molecular

178.63

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Triazines
      • Subclass Aminotriazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Triazines
• Subclass: Aminotriazines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3,5-triazine-2,4-diamines
• Alternative Parents: Secondary alkylarylamines N-aliphatic s-triazines Chloro-s-triazines Aryl chlorides Heteroaromatic compounds Azacyclic compounds Primary amines Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4-diamine-s-triazine - Chloro-s-triazine - Halo-s-triazine - Secondary aliphatic/aromatic amine - N-aliphatic s-triazine - Aryl chloride - Aryl halide - 1,3,5-triazine - Heteroaromatic compound - Azacycle - Secondary amine - Primary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups.
• 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: 178.630 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 178.078 Da
• Monoisotopic Mass: 178.078 Da
• Topological Polar Surface Area: 76.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 121.000
• 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