{2-hydroxy-3-[2-(prop-2-en-1-yloxy)phenoxy]propyl}[(2H7)propan-2-yl]amine hydrochloride

• ChemBase ID: 176118
• Molecular Formular: C15H24ClNO3
• Molecular Mass: 301.80896
• Monoisotopic Mass: 301.14447131
• SMILES: c1ccc(c(c1)OCC(CNC(C)C)O)OCC=C.Cl
• Canonical SMILES: C=CCOc1ccccc1OCC(CNC(C)C)O.Cl
• InChI: InChI=1S/C15H23NO3.ClH/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3;/h4-8,12-13,16-17H,1,9-11H2,2-3H3;1H
• InChIKey: COAJXCLTPGGDAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-hydroxy-3-[2-(prop-2-en-1-yloxy)phenoxy]propyl}[(^2H₇)propan-2-yl]amine hydrochloride
• IUPAC Traditional name: {2-hydroxy-3-[2-(prop-2-en-1-yloxy)phenoxy]propyl}(^2H₇)propan-2-ylamine hydrochloride
• Synonyms: 1-[(1-Methylethyl-d7)amino]-3-[2-(2-propen-1-yloxy)phenoxy]-2-propanol Hydrochloride; 1-(Isopropylamino-d7)-2-hydroxy-3-[o-(allyloxy)phenoxy]propane Hydrochloride; Coretal-d7; Laracor-d7; Paritane-d7; Trasacor-d7; Oxprenolol-d7 Hydrochloride

Database IDs

• CAS Number: 1189649-47-5
• PubChem SID: 164232028
• PubChem CID: 46782657

CALCULATED PROPERTIES

• Acid pKa: 14.08779
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0254339
• LogD (pH = 7.4): -0.057440292
• Log P: 2.1677978
• Molar Refractivity: 76.0014 cm^3
• Polarizability: 30.160152 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 97-98°C

Safety Information

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

DETAILS

Toronto Research Chemicals - O870502

β-Adrenergic blocker. Antihypertensive, antianginal, antiarrhythmic.

REFERENCES

• Garteiz, et al.: J. Pharmacol. Exp. Ther., 179, 354 (1971)
• Taylor, S.H., et al.: N. Engl. J. Med., 307, 1293 (1971)