1-[2-(3-chloro-2-hydroxypropoxy)phenyl]-3-phenylpropan-1-one

• ChemBase ID: 166100
• Molecular Formular: C18H19ClO3
• Molecular Mass: 318.79466
• Monoisotopic Mass: 318.10227215
• SMILES: c1cccc(c1C(=O)CCc1ccccc1)OCC(CCl)O
• Canonical SMILES: ClCC(COc1ccccc1C(=O)CCc1ccccc1)O
• InChI: InChI=1S/C18H19ClO3/c19-12-15(20)13-22-18-9-5-4-8-16(18)17(21)11-10-14-6-2-1-3-7-14/h1-9,15,20H,10-13H2
• InChIKey: MSNQYFAIUPNYQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-chloro-2-hydroxypropoxy)phenyl]-3-phenylpropan-1-one
• IUPAC Traditional name: 1-[2-(3-chloro-2-hydroxypropoxy)phenyl]-3-phenylpropan-1-one
• Synonyms: 1-[2-(3-Chloro-2-hydroxypropoxy)phenyl]-3-phenyl-1-propanone; Depropylamino Chloro Propafenone

Database IDs

• CAS Number: 165279-79-8
• PubChem SID: 162260233
• PubChem CID: 71315566

CALCULATED PROPERTIES

• Acid pKa: 13.579547
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6862855
• LogD (pH = 7.4): 3.6862853
• Log P: 3.6862855
• Molar Refractivity: 87.5527 cm^3
• Polarizability: 34.136654 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D288655

An impurity of Propafenone (D288655).

REFERENCES

• Hollmann, M., et al.: Arzneim.-Forsch., 33, 763 (1983)
• Bryson, H. M., et al.:Drugs, 45, 85 (1983)