2-[2-(acetyloxy)benzoyloxy]benzoic acid

• ChemBase ID: 159449
• Molecular Formular: C16H12O6
• Molecular Mass: 300.26288
• Monoisotopic Mass: 300.0633881
• SMILES: O(C(=O)c1ccccc1OC(=O)C)c1c(cccc1)C(=O)O
• Canonical SMILES: CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O
• InChI: InChI=1S/C16H12O6/c1-10(17)21-14-9-5-3-7-12(14)16(20)22-13-8-4-2-6-11(13)15(18)19/h2-9H,1H3,(H,18,19)
• InChIKey: DDSFKIFGAPZBSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(acetyloxy)benzoyloxy]benzoic acid
• IUPAC Traditional name: acetylsalicylsalicylic acid
• Synonyms: 2-((2-Acetoxybenzoyl)oxy)benzoic acid; 2-(Acetyloxy)benzoic Acid 2-Carboxyphenyl Ester; Acesalum; Diplosal Acetate; Diplosalacetat; Salicylacetylsalicylic Acid; Acetylsalicylsalicylic Acid

Database IDs

• CAS Number: 530-75-6
• MDL Number: MFCD00143537
• PubChem SID: 162253584
• PubChem CID: 10745

CALCULATED PROPERTIES

• Acid pKa: 3.4033017
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.81510884
• LogD (pH = 7.4): -0.50255364
• Log P: 2.8995252
• Molar Refractivity: 76.2495 cm^3
• Polarizability: 29.299904 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - A187788

Acetylsalicylic Acid Impurity C.

REFERENCES

• Dannan H., et al.: J. Pharm. Sci., 75, 1081 (1986)