1-[2-(2,3-dihydroxypropoxy)phenyl]-3-phenylpropan-1-one

• ChemBase ID: 166094
• Molecular Formular: C18H20O4
• Molecular Mass: 300.349
• Monoisotopic Mass: 300.13615912
• SMILES: c1cccc(c1C(=O)CCc1ccccc1)OCC(CO)O
• Canonical SMILES: OCC(COc1ccccc1C(=O)CCc1ccccc1)O
• InChI: InChI=1S/C18H20O4/c19-12-15(20)13-22-18-9-5-4-8-16(18)17(21)11-10-14-6-2-1-3-7-14/h1-9,15,19-20H,10-13H2
• InChIKey: KRSTZDUMPGTWJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,3-dihydroxypropoxy)phenyl]-3-phenylpropan-1-one
• IUPAC Traditional name: 1-[2-(2,3-dihydroxypropoxy)phenyl]-3-phenylpropan-1-one
• Synonyms: 1-[2-(2,3-Dihydroxypropoxy)phenyl]-3-phenyl-1-propanone; Depropylamino Hydroxy Propafenone

Database IDs

• CAS Number: 91401-73-9
• PubChem SID: 162260227
• PubChem CID: 71315561

CALCULATED PROPERTIES

• Acid pKa: 13.623419
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3316936
• LogD (pH = 7.4): 2.3316934
• Log P: 2.3316936
• Molar Refractivity: 84.5017 cm^3
• Polarizability: 32.938107 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Hazy Pale Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D288635

A metabolite of the sodium channel blocker Propafenone (P757500).

REFERENCES

• Hege, H.G. et al.: Arzneim.-Forsch., 34, 972 (1984)
• Hollmann, M., et al.: Arzneim.-Forsch., 33, 763 (1984)
• Bryson, H. M., et al.:Drugs, 45, 85 (1984)