CiMbuterol-D9 - ≥98 atom% D,≥98% , CAS No.1246819-04-4

CAS: 1246819-04-4 Cat. No.: C266126 Formule: C₁₃H₁₀D₉N₃O Poids moléculaire: 242.36 Numéro CE: 694-763-2

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

1246819-04-4 | Cimbuterol-(tert-butyl-d9), VETRANAL(TM), analytical standard | Cimbuterol D9 (tert-butyl D9) | 2-Amino-5-[2-[[1,1-di(methyl-d3)ethyl-2,2,2-d3]amino]-1-hydroxyethyl]benzonitrile; D9-Cimbuterol; Benzonitrile, 2-amino-5-[2-[[1,1-di(methyl-d3)

Storage

Store at 2-8°C

Shipped In

Wet ice

Vue d’ensemble

Cimbuterol-d9 is the deuterium labeled Cimbuterol. Cimbuterol is aβ-adrenergic agonis

Specifications

Synonymes

1246819-04-4 | Cimbuterol-(tert-butyl-d9), VETRANAL(TM), analytical standard | Cimbuterol D9 (tert-butyl D9) | 2-Amino-5-[2-[[1,1-di(methyl-d3)ethyl-2,2,2-d3]amino]-1-hydroxyethyl]benzonitrile; D9-Cimbuterol; Benzonitrile, 2-amino-5-[2-[[1,1-di(methyl-d3)

Spécifications et pureté

≥98 atom% D,≥98%

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

AGONIST

Pureté

≥98 atom% D,≥98%

Noms et identifiants

Sourires canoniques

CC(C)(C)NCC(C1=CC(=C(C=C1)N)C#N)O

IUPAC Name

2-amino-5-[2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1-hydroxyethyl]benzonitrile

InChIKey

YKKQAXQGZIBJFS-GQALSZNTSA-N

INCHI

1S/C13H19N3O/c1-13(2,3)16-8-12(17)9-4-5-11(15)10(6-9)7-14/h4-6,12,16-17H,8,15H2,1-3H3/i1D3,2D3,3D3

Isomères SMILES

[2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])NCC(C1=CC(=C(C=C1)N)C#N)O

WGK Allemagne

3

Poids moléculaire

242.36

Reaxy-Rn

30330772

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30330772&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Aniline and substituted anilines Aralkylamines Secondary alcohols 1,2-aminoalcohols Nitriles Dialkylamines Primary amines Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Aniline or substituted anilines - Aralkylamine - 1,2-aminoalcohol - Secondary alcohol - Secondary aliphatic amine - Carbonitrile - Nitrile - Secondary amine - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - Organic nitrogen compound - Organic oxygen compound - Cyanide - Aromatic alcohol - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 242.360 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 242.209 Da
• Monoisotopic Mass: 242.209 Da
• Topological Polar Surface Area: 82.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 289.000
• Isotope Atom Count: 9
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1