1-(2-hydroxyphenyl)-3-(2H5)phenylpropan-1-one

• ChemBase ID: 171083
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: c1ccc(c(c1)C(=O)CCc1ccccc1)O
• Canonical SMILES: O=C(c1ccccc1O)CCc1ccccc1
• InChI: InChI=1S/C15H14O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2
• InChIKey: JCPGMXJLFWGRMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyphenyl)-3-(^2H₅)phenylpropan-1-one
• IUPAC Traditional name: 1-(2-hydroxyphenyl)-3-(^2H₅)phenylpropan-1-one
• Synonyms: 1-(2-Hydroxy-phenyl)-3-(phenyl-d5)-propan-1-one; Propafenone Imp. A-d5 (EP); 2'-Hydroxy-3-phenylpropiophenone-d5

Database IDs

• PubChem SID: 164226993
• PubChem CID: 71749252

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.132979
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1562266
• LogD (pH = 7.4): 4.15544
• Log P: 4.1562366
• Molar Refractivity: 67.7646 cm^3
• Polarizability: 26.141493 Å^3
• Polar Surface Area: 37.3 Å^2

DETAILS

Toronto Research Chemicals - H949602

A labelled metabolite of Propafenone (P757500).

REFERENCES

• Hege, H.G. et al.: Arzneim.-Forsch., 34, 972 (1984)