Table 3.
Chemical and physical properties of 5-CQA and 3,5-DCQA [140] *.
| Parameter | 5-Caffeoylquinic Acid (5-CQA) |
3,5-Dicaffeoylquinic Acid (3,5-DCQA) |
|---|---|---|
| CAS | 327-97-9 | 2450-53-5 |
| chemical formula | C16H18O9 | C25H24O12 |
| molecular weight | 354.31 g/mol | 516.45 g/mol |
| solubility | soluble in hot water (40 mg/mL at 25 °C), ethanol and acetone |
soluble in DMSO (slightly) and methanol (slightly) |
| form | solid, white crystals | hygroscopic solid, off-white to pale yellow |
| pKa | 3.33 [141] | 3.54 (predicted) |
| logP | −0.4 | 1.0 |
| MP | 210 °C | 170–172 °C |
| LD50 | 4000 mg/kg (rat, i.p.) | 2154 mg/kg (rat, p.o.) [142] |
* Data from the National Library of Medicine (NIH) at PubChem and MSDS from Merck (unless otherwise stated).