1-{5-hydroxy-2-[2-hydroxy-3-(propylamino)(2H5)propoxy]phenyl}-3-phenylpropan-1-one hydrochloride

• ChemBase ID: 171190
• Molecular Formular: C21H28ClNO4
• Molecular Mass: 393.90432
• Monoisotopic Mass: 393.17068606
• SMILES: c1c(ccc(c1C(=O)CCc1ccccc1)OCC(CNCCC)O)O.Cl
• Canonical SMILES: CCCNCC(COc1ccc(cc1C(=O)CCc1ccccc1)O)O.Cl
• InChI: InChI=1S/C21H27NO4.ClH/c1-2-12-22-14-18(24)15-26-21-11-9-17(23)13-19(21)20(25)10-8-16-6-4-3-5-7-16;/h3-7,9,11,13,18,22-24H,2,8,10,12,14-15H2,1H3;1H
• InChIKey: FAYLNKVZLXBDBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-hydroxy-2-[2-hydroxy-3-(propylamino)(^2H₅)propoxy]phenyl}-3-phenylpropan-1-one hydrochloride
• IUPAC Traditional name: 1-{5-hydroxy-2-[2-hydroxy-3-(propylamino)(^2H₅)propoxy]phenyl}-3-phenylpropan-1-one hydrochloride
• Synonyms: 1-[5-Hydroxy-2-[2-hydroxy-3-(propylamino)propoxy]phenl]-3-phenyl-1-propanone-d5 Hydrochloride; GPV 129-d5; 5-Hydroxy Propafenone-d5 Hydrochloride

Database IDs

• PubChem SID: 164227100
• PubChem CID: 57369204

CALCULATED PROPERTIES

• Acid pKa: 9.191972
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.049350906
• LogD (pH = 7.4): 1.0780416
• Log P: 2.4282143
• Molar Refractivity: 102.1873 cm^3
• Polarizability: 39.975185 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White To Pale Yellow Solid
• Melting Point: 209-216°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - H952452

A labelled metabolite of Propafenone (P757500).

REFERENCES

• Hege, H.G., et al.: Eur. J. Drug Metab. Pharmacokinet., 9, 41 (1984)