4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol; sulfuric acid

• ChemBase ID: 73052
• Molecular Formular: C13H23NO7S
• Molecular Mass: 337.38922
• Monoisotopic Mass: 337.11952308
• SMILES: c1(ccc(c(c1)CO)O)C(CNC(C)(C)C)O.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.OCc1cc(ccc1O)C(CNC(C)(C)C)O
• InChI: InChI=1S/C13H21NO3.H2O4S/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;1-5(2,3)4/h4-6,12,14-17H,7-8H2,1-3H3;(H2,1,2,3,4)
• InChIKey: OVICLFZZVQVVFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol; sulfuric acid; 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol; O-sulfohydrogenio
• IUPAC Traditional name: salbutamol; sulfuric acid; O-sulfohydrogenio; salbutamol
• Synonyms: Albuterol; Ventolin; Aerolin; Salbutamol sulfate; α1-[[(1,1-Dimethylethyl)amino]methyl]-4-hydroxy-1,3-benzenedimethanol Sulfate; Albuterol Hemisulfate; Asmaven; Cobutolin; Ecovent; Loftan; Proventyl; Salbulin; Salbumol; Salbutamol Sulfate; Ventorline CR; Volma; dl-Salbutamol Sulfate; Albuterol Sulfate

Database IDs

• CAS Number: 51022-70-9; 51022-70-9
• PubChem SID: 162037972
• PubChem CID: 9884233

CALCULATED PROPERTIES

• Acid pKa: 10.121162
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.306487
• LogD (pH = 7.4): -1.3223417
• Log P: 0.34441614
• Molar Refractivity: 67.8709 cm^3
• Polarizability: 26.575071 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: >180°C (dec.)

Safety Information

• Storage Condition: -20°C; -20°C Freezer

Product Information

• Salt Data: sulfate

DETAILS

Selleck Chemicals - S2507

Research Area: Respiratory Diseases
Biological Activity:
Salbutamol(Albuterol) is a short-acting β2-adrenergic receptor agonist with an IC50 of 8.93 µM.The tertiary butyl group in salbutamol (or albuterol) makes it more selective for β2-receptors. The drug is sold as a racemic mixture mainly because the S isomer blocks metabolism pathways while the R isomer shows activity. It exerts anabolic effects through androgen receptor agonistic activity in vitro. [1][2]

Toronto Research Chemicals - A514500

A β2-adrenoceptor agonist. Bronchodilator; tocolytic.

REFERENCES

• http://en.wikipedia.org/wiki/Salbutamol
• Brittain, R.T., et al.: Nature, 219, 862 (1968)
• Cullum, V.A, et al.: Br. J. Pharmacol. 35, 141 (1968)
• Martin, L.E., et al.: Eur. J. Pharmacol., 14, 183 (1968)
• Aboul-Enein, H.Y., Anal. Profiles Drug Subs., 10, 665 (1981)