ChemicalBook--->CAS DataBase List--->54239-39-3

54239-39-3

54239-39-3 Structure

54239-39-3 Structure
IdentificationBack 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 PropertiesBack 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 DataBack 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 InformationBack Directory
[Chemical Properties]

White Solid
[Uses]

A labelled intermediate for Cimaterol-d7 (C441602), a β-adrenergic agonist.
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