Clenbuterol-d9 - Moligand™, ≥98 atom% D , CAS No.129138-58-5

CAS: 129138-58-5 Cat. No.: C266104 Molecular Weight: 286.24 EC Number: 119-043-2

GRADE & PURITY Moligand™, ≥98 atom% D

Synonyms

Clenbuterol-(t-butyl-d9) | NAB-365-d9 | (±)-Clenbuterol-d9 (trimethyl-d9)

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Clenbuterol-d9 is the deuterium labeled Clenbuterol. Clenbuterol (NAB-365) is a β2-adrenergic receptor agonist with an EC50 of 31.9 nM

Specifications

Synonyms

Clenbuterol-(t-butyl-d9) | NAB-365-d9 | (±)-Clenbuterol-d9 (trimethyl-d9)

Specifications & Purity

Moligand™, ≥98 atom% D

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Grade

Moligand™

Action Type

AGONIST

Purity

≥98 atom% D

Names and Identifiers

• Canonical Smiles: CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O
• IUPAC Name: 1-(4-amino-3,5-dichlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]ethanol
• InChIKey: STJMRWALKKWQGH-GQALSZNTSA-N
• INCHI: 1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3/i1D3,2D3,3D3
• Isomeric SMILES: [2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O
• Alternate CAS: 37148-27-9（unlabelled）
• Molecular Weight: 286.24
• Reaxy-Rn: 1076467
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1076467&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Aniline and substituted anilines Aralkylamines Aryl chlorides Secondary alcohols 1,2-aminoalcohols Dialkylamines Primary amines Organochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - 1,3-dichlorobenzene - Aralkylamine - Aryl chloride - Aryl halide - 1,2-aminoalcohol - Secondary alcohol - Secondary aliphatic amine - Secondary amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Primary amine - Aromatic alcohol - Hydrocarbon derivative - Organic oxygen compound - Amine - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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

• Sensitivity: Hygroscopic
• Molecular Weight: 286.240 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 285.136 Da
• Monoisotopic Mass: 285.136 Da
• Topological Polar Surface Area: 58.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 233.000
• 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