54239-39-3

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54239-39-3 Structure

Identification	Back Directory
[Name] CIMBUTEROL
[CAS] 54239-39-3
[Synonyms] CIMBUTEROL Cimbuterol Solution, 100ppm 5-[2-(tert-butylamino)-1-hydroxyethyl]anthranilonitrile Benzonitrile, 2-amino-5-[2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl]-
[Molecular Formula] C13H19N3O
[MDL Number] MFCD16652572
[MOL File] 54239-39-3.mol
[Molecular Weight] 233.31

Chemical Properties	Back Directory
[Melting point ] 189-191°C
[Boiling point ] 438.7±45.0 °C(Predicted)
[density ] 1.12±0.1 g/cm3(Predicted)
[storage temp. ] -20°C Freezer
[solubility ] Dichloromethane (Slightly, Heated), Methanol (Slightly, Heated, Sonicated)
[form ] neat
[pka] 13.77±0.20(Predicted)
[color ] White to Pale Yellow
[Major Application] forensics and toxicology pharmaceutical (small molecule) veterinary
[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
[InChIKey] YKKQAXQGZIBJFS-UHFFFAOYSA-N
[SMILES] CC(C)(C)NCC(O)c1ccc(N)c(c1)C#N

Safety Data	Back Directory
[Hazard Codes ] Xi
[Risk Statements ] 36/37/38
[Safety Statements ] 26
[WGK Germany ] 3
[HS Code ] 29221990
[Storage Class] 11 - Combustible Solids
[Hazard Classifications] Eye Irrit. 2 Skin Irrit. 2 STOT SE 3

Hazard Information	Back Directory
[Chemical Properties] White Solid
[Uses] A labelled intermediate for Cimaterol-d7 (C441602), a β-adrenergic agonist.

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