CiMbuterol-D9 - ≥98 atom% D,≥98% , CAS No.1246819-04-4

CAS: 1246819-04-4 Cat. No.: C266126 Molecular Weight: 242.36 EC Number: 694-763-2

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

1246819-04-4 | Cimbuterol-(tert-butyl-d9), VETRANAL(TM), analytical standard | Cimbuterol D9 (tert-butyl D9) | 2-Amino-5-[2-[[1,1-di(methyl-d3)ethyl-2,2,2-d3]amino]-1-hydroxyethyl]benzonitrile; D9-Cimbuterol; Benzonitrile, 2-amino-5-[2-[[1,1-di(methyl-d3)

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Cimbuterol-d9 is the deuterium labeled Cimbuterol. Cimbuterol is aβ-adrenergic agonis

Specifications

Synonyms

1246819-04-4 | Cimbuterol-(tert-butyl-d9), VETRANAL(TM), analytical standard | Cimbuterol D9 (tert-butyl D9) | 2-Amino-5-[2-[[1, 1-di(methyl-d3)ethyl-2, 2, 2-d3]amino]-1-hydroxyethyl]benzonitrile; D9-Cimbuterol; Benzonitrile, 2-amino-5-[2-[[1, 1-di(methyl-d3)

Specifications & Purity

≥98 atom% D, ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98 atom% D, ≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)NCC(C1=CC(=C(C=C1)N)C#N)O
• IUPAC Name: 2-amino-5-[2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1-hydroxyethyl]benzonitrile
• InChIKey: YKKQAXQGZIBJFS-GQALSZNTSA-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/i1D3,2D3,3D3
• Isomeric SMILES: [2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])NCC(C1=CC(=C(C=C1)N)C#N)O
• WGK Germany: 3
• Molecular Weight: 242.36
• Reaxy-Rn: 30330772
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30330772&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 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 - Cyanide - 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: 242.360 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 242.209 Da
• Monoisotopic Mass: 242.209 Da
• Topological Polar Surface Area: 82.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 289.000
• 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