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 Formula: C₁₃H₁₉N₃O Molecular Weight: 233.31 EC Number: 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

Overview

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

Specifications

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

Specifications & Purity

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Analytical standard

Action Type

AGONIST

Names and Identifiers

Canonical Smiles

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

Isomeric SMILES

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

WGK Germany

3

Molecular Weight

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
    • Class Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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

Chemical and Physical Properties

• Molecular Weight: 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