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

• ChemBase ID: 179710
• Molecular Formular: C13H23NO7S
• Molecular Mass: 337.38922
• Monoisotopic Mass: 337.11952308
• SMILES: S(=O)(=O)(O)O.c1(cc(ccc1O)[C@@H](CNC(C)(C)C)O)CO
• Canonical SMILES: OS(=O)(=O)O.OCc1cc(ccc1O)[C@@H](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-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol; sulfuric acid
• IUPAC Traditional name: 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol; sulfuric acid
• Synonyms: Albuterol Sulfate; Salbutamol Sulphate

Database IDs

• CAS Number: 51022-70-9
• PubChem SID: 164235620
• PubChem CID: 71753042

CALCULATED PROPERTIES

• 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
• Acid pKa: 10.121162
• H Acceptors: 4

PROPERTIES

Pharmacology Properties

• Mechanism of Action: Beta-Adrenoceptor agonist; Bronchodilator

Product Information

• Salt Data: H2SO4
• Application(s): Antiasthmatic agent; Bronchodilator; Muscle relaxant; Topical antiinflammatory agent

REFERENCES

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