[5-acetyl-2-(acetyloxy)phenyl]methyl acetate

• ChemBase ID: 159019
• Molecular Formular: C13H14O5
• Molecular Mass: 250.24726
• Monoisotopic Mass: 250.08412355
• SMILES: c1c(c(cc(c1)C(=O)C)COC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OCc1cc(ccc1OC(=O)C)C(=O)C
• InChI: InChI=1S/C13H14O5/c1-8(14)11-4-5-13(18-10(3)16)12(6-11)7-17-9(2)15/h4-6H,7H2,1-3H3
• InChIKey: FMKMEWWKBLDKST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-acetyl-2-(acetyloxy)phenyl]methyl acetate
• IUPAC Traditional name: [5-acetyl-2-(acetyloxy)phenyl]methyl acetate
• Synonyms: 4'-Hydroxy-3'-(hydroxymethyl)acetophenone Diacetate; 1-[4-(Acetyloxy)-3-[(acetyloxy)methyl]phenyl]ethanone; 3-Acetoxymethyl-4-acetoxyacetophenone

Database IDs

• CAS Number: 24085-04-1
• PubChem SID: 162253154
• PubChem CID: 154871

CALCULATED PROPERTIES

• Acid pKa: 16.102364
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.81192994
• LogD (pH = 7.4): 0.81192994
• Log P: 0.81192994
• Molar Refractivity: 63.5606 cm^3
• Polarizability: 24.827175 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - A166600

Salmeterol intermediate.

REFERENCES

• Little, C., et al.: Mutagen., 4, 371 (1989)