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 分子式: C₁₃H₁₉N₃O 分子量: 233.31 EC番号: 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

概要

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

Specifications

同義語

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

仕様と純度

analytical standard

申し込み

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

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

分析用標準物質

アクションタイプ

AGONIST

名前と識別子

• カノニカル・スマイル: 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
• 異性体SMILES: CC(C)(C)NCC(C1=CC(=C(C=C1)N)C#N)O
• WGKドイツ: 3
• 分子量: 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
    • 分類 Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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