Mabuterol-D9 - ≥98% , CAS No.1246819-58-8

CAS: 1246819-58-8 Cat. No.: M266119 Fórmula: C₁₃H₉D₉ClF₃N₂O Peso molecular: 319.80

GRADE & PURITY ≥98%

Synonyms

JSJCTEKTBOKRST-GQALSZNTSA-N | Ambuterol-d9 | HY-13338S | 1246819-58-8 | Mabuterol-d9 | 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]ethanol | 1ST1390 | DTXSID801016400

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

JSJCTEKTBOKRST-GQALSZNTSA-N | Ambuterol-d9 | HY-13338S | 1246819-58-8 | Mabuterol-d9 | 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]ethanol | 1ST1390 | DTXSID801016400

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Nomes e identificadores

Sorrisos canónicos

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-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]ethanol

InChIKey

JSJCTEKTBOKRST-GQALSZNTSA-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/i1D3,2D3,3D3

SMILES isoméricas

[2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])NCC(C1=CC(=C(C(=C1)Cl)N)C(F)(F)F)O

Peso molecular

319.80

Reaxy-Rn

30330768

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30330768&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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 Organofluorides Organochlorides Hydrocarbon derivatives Aromatic alcohols Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Aniline or substituted anilines - Aralkylamine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - 1,2-aminoalcohol - Secondary alcohol - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organooxygen compound - Primary amine - Aromatic alcohol - Hydrocarbon derivative - Organic oxygen compound - Amine - Alkyl halide - Alkyl fluoride - Alcohol - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 319.800 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 319.162 Da
• Monoisotopic Mass: 319.162 Da
• Topological Polar Surface Area: 58.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 320.000
• Isotope Atom Count: 9
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1246819-58-8, the molecular formula is 13H9D9ClF3N2O, and the molecular weight is 319.80 g/mol. InChIKey JSJCTEKTBOKRST-GQALSZNTSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.