4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol hydrochloride

• ChemBase ID: 179700
• Molecular Formular: C13H22ClNO3
• Molecular Mass: 275.77168
• Monoisotopic Mass: 275.12882125
• SMILES: c1(cc(ccc1O)C(CNC(C)(C)C)O)CO.Cl
• Canonical SMILES: OCc1cc(ccc1O)C(CNC(C)(C)C)O.Cl
• InChI: InChI=1S/C13H21NO3.ClH/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;/h4-6,12,14-17H,7-8H2,1-3H3;1H
• InChIKey: OWNWYCOLFIFTLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol hydrochloride
• IUPAC Traditional name: 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol hydrochloride
• Synonyms: Xopenex; Salbutamol; Levalbuterol Hydrochloride

Database IDs

• CAS Number: 18559-94-9
• PubChem SID: 164235610
• PubChem CID: 6452399

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

Pharmacology Properties

• Mechanism of Action: Beta-Adrenoceptor agonist; Bronchodilator

Product Information

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

REFERENCES

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