5-(1-hydroxy-2-{[1-(4-hydroxyphenyl)(2H6)propan-2-yl]amino}ethyl)benzene-1,3-diol hydrobromide

• ChemBase ID: 168908
• Molecular Formular: C17H22BrNO4
• Molecular Mass: 384.26488
• Monoisotopic Mass: 383.07322019
• SMILES: c1c(cc(cc1O)C(CNC(Cc1ccc(cc1)O)C)O)O.Br
• Canonical SMILES: CC(Cc1ccc(cc1)O)NCC(c1cc(O)cc(c1)O)O.Br
• InChI: InChI=1S/C17H21NO4.BrH/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13;/h2-5,7-9,11,17-22H,6,10H2,1H3;1H
• InChIKey: SGZRQMALQBXAIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-hydroxy-2-{[1-(4-hydroxyphenyl)(^2H₆)propan-2-yl]amino}ethyl)benzene-1,3-diol hydrobromide
• IUPAC Traditional name: 5-(1-hydroxy-2-{[1-(4-hydroxyphenyl)(^2H₆)propan-2-yl]amino}ethyl)benzene-1,3-diol hydrobromide
• Synonyms: 5-[1-Hydroxy-2-[[2-(4-hydroxyphenyl)-1-methylethyl]amino]ethyl-d6]-1,3-benzenediol Hydrobromide; 1-(3,5-Dihydroxyphenyl)-2-[2-(3-p-hydroxyphenyl)propylamino-d6]ethanol Hydrobromide; Airum-d6; Berotec-d6; Dosberotec-d6; Fenoterol-d6 Bromide; Partusisten-d6; Phenoterol-d6 Hydrobromide; Th 1165a-d6; Fenoterol-d6 Hydrobromide

Database IDs

• CAS Number: 1286129-04-1
• PubChem SID: 162263040
• PubChem CID: 71316729

CALCULATED PROPERTIES

• Acid pKa: 8.845504
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -0.75285935
• LogD (pH = 7.4): 0.33011234
• Log P: 1.4733138
• Molar Refractivity: 84.9976 cm^3
• Polarizability: 33.08278 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Beige to Light Brown Solid

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - F248852

Labelled Fenoterol (F248850). An β2-adrenergic agonist. Bronchodilator; tocolytic.

REFERENCES

• Schuster, B., et al. Arzneim.-Forsch., 19, 1905 (1969)
• Gerris, J., et al.: Eur. J. Clin. Pharmacol., 18, 443 (1969)
• Heel, R.C., et al.: Drugs, 15, 3 (1969)