Mabuterol - Moligand™,≥98% , CAS No.56341-08-3

CAS: 56341-08-3 Cat. No.: M344898 분자식: C₁₃H₁₈ClF₃N₂O 분자량: 310.74

GRADE & PURITY Moligand™, ≥98%

Synonyms

SCHEMBL82440 | L013373 | A831005 | AMBUTEROL | CHEBI:135325 | Mabuterol free base | UNII-R4K19W6S7Q | 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol;Mabuterol | 1ST1321 | FT-0630690 | NCGC00181010-01 | AKOS016010365 | MABUTEROL

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

개요

Mabuterol is a long acting β2-adrenergic agonist which stimulates adenylyl cyclase activity and the closing of calcium channels. Studies indicate that the R enantiomer of Mabuterol is more potent than the S enantiomer. In addition, the half-life is longer in the R enantiomer than the S. Studies conducted on rats and dogs show that Mabuterol acts as a bronchodilator. These studies demonstrated that at high concentrations Mabuterol can also antagonize &beta|1|adrenoceptors in guinea pigs.

Specifications

동의어

SCHEMBL82440 | L013373 | A831005 | AMBUTEROL | CHEBI:135325 | Mabuterol free base | UNII-R4K19W6S7Q | 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol;Mabuterol | 1ST1321 | FT-0630690 | NCGC00181010-01 | AKOS016010365 | MABUTEROL

사양 및 순도

Moligand™,≥98%

보관 조건

Protected from light,Store at -20°C,Argon charged

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

AGONIST

순수함

≥98%

제품 특성

• pKa: pKₐ: 13.37, pKₐ: 9.53

이름과 식별자

• 정식 스마일: CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)C(F)(F)F)O
• IUPAC Name: 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol
• InChIKey: JSJCTEKTBOKRST-UHFFFAOYSA-N
• INCHI: 1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3
• 이성체 SMILES: CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)C(F)(F)F)O
• 분자량: 310.74
• Reaxy-Rn: 1133578
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1133578&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Aniline and substituted anilines Chlorobenzenes Aralkylamines Aryl chlorides Secondary alcohols 1,2-aminoalcohols Dialkylamines Primary amines Organopnictogen compounds Organofluorides Organochlorides Hydrocarbon derivatives Aromatic alcohols Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Aniline or substituted anilines - Chlorobenzene - Aralkylamine - Halobenzene - Aryl chloride - Aryl halide - 1,2-aminoalcohol - Secondary alcohol - Secondary aliphatic amine - Secondary amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Primary amine - Aromatic alcohol - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Amine - Alkyl halide - Alkyl fluoride - Alcohol - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

관련 대상(비인간)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in chloroform, methanol, and Partly Miscible in water.
• 감도: Moisture and light sensitive
• 굴절률: n20D1.52 (Predicted)
• 끓는점(°C): ~375.9° C at 760 mmHg (Predicted)
• 녹는점(°C): 85-87° C
• 분자량: 310.740 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 310.106 Da
• Monoisotopic Mass: 310.106 Da
• Topological Polar Surface Area: 58.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 320.000
• 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

참고 문헌

1. Shaopeng Qi, Bo Zhao, Bo Zhou, Xiaoqing Jiang.  (2017)  An electrochemical immunosensor based on pristine graphene for rapid determination of ractopamine.  CHEMICAL PHYSICS LETTERS,      [PMID:] [10.1016/j.cplett.2017.07.055]