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 분자식: C₁₃H₁₉N₃O 분자량: 233.31 EC 번호: 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

개요

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

Specifications

동의어

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

사양 및 순도

analytical standard

애플리케이션

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

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.

등급

분석 표준물질

작업 유형

AGONIST

이름과 식별자

• 정식 스마일: 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
• 이성체 SMILES: CC(C)(C)NCC(C1=CC(=C(C=C1)N)C#N)O
• WGK 독일: 3
• 분자량: 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
    • 분류 Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 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