Cimbuterol - analytical standard, used for Cimbuterol may be used as an analytical reference standard for the determination of the analyte in: Pig liver, kidney and muscle samples by ultra-performance liquid chromatography-electrospray ionization-tandem m

CAS: 54239-39-3 Cat. No.: C136659 Formule: C₁₃H₁₉N₃O Poids moléculaire: 233.31 Numéro CE: 632-648-0

GRADE & PURITY Analytical standard

Synonyms

SCHEMBL9706066 | DTXSID30388626 | FT-0665041 | 2-amino-5-[2-(tert-butylamino)-1-hydroxyethyl]benzonitrile | 2-Amino-5-[2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl]benzonitrile | Cimbuterol, VETRANAL(TM), analytical standard | Cimbuterol

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Cimbuterol is classified under the β-agonist group of compounds.

Specifications

Synonymes

SCHEMBL9706066 | DTXSID30388626 | FT-0665041 | 2-amino-5-[2-(tert-butylamino)-1-hydroxyethyl]benzonitrile | 2-Amino-5-[2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl]benzonitrile | Cimbuterol, VETRANAL(TM), analytical standard | Cimbuterol

Spécifications et pureté

analytical standard

Application

Cimbuterol may be used as an analytical reference standard for the determination of the analyte in: Pig liver, kidney and muscle samples by ultra-performance liquid chromatography-electrospray ionization-tandem mass spectrometry (UPLC-ESI-MS/MS). Bovine a

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

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

Grade

Étalon d'analyse

Type d'action

AGONIST

Noms et identifiants

• Sourires canoniques: CC(C)(C)NCC(C1=CC(=C(C=C1)N)C#N)O
• IUPAC Name: 2-amino-5-[2-(tert-butylamino)-1-hydroxyethyl]benzonitrile
• InChIKey: YKKQAXQGZIBJFS-UHFFFAOYSA-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
• Isomères SMILES: CC(C)(C)NCC(C1=CC(=C(C=C1)N)C#N)O
• WGK Allemagne: 3
• Poids moléculaire: 233.31
• Reaxy-Rn: 2417547
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2417547&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 Organopnictogen compounds 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 - Organopnictogen compound - 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: 233.310 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 233.153 Da
• Monoisotopic Mass: 233.153 Da
• Topological Polar Surface Area: 82.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 289.000
• Isotope Atom Count: 0
• 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