IUPAC Name: | 2-methyl-3-[4-(trifluoromethoxy)phenyl]benzoic acid |
Description: | A metabolite of Sonidegib. Sonidegib is an orally bioavailable small-molecule Smoothened (Smo) antagonist with potential antineoplastic activity. It was approved by the FDA for treating basal-cell carcinoma in July 2015. |
Molecular Weight: | 296.24 |
Molecular Formula: | C15H11F3O3 |
Canonical SMILES: | CC1=C(C=CC=C1C(=O)O)C2=CC=C(C=C2)OC(F)(F)F |
InChI: | InChI=1S/C15H11F3O3/c1-9-12(3-2-4-13(9)14(19)20)10-5-7-11(8-6-10)21-15(16,17)18/h2-8H,1H3,(H,19,20) |
InChI Key: | LNRROOUNLXDADK-UHFFFAOYSA-N |
Boiling Point: | 374.0±42.0 °C at 760 mmHg |
Melting Point: | 113-115 °C |
Purity: | ≥95% |
Density: | 1.322±0.06 g/cm3 |
Solubility: | Soluble in DMSO (Slightly), Methanol (Slightly) |
Appearance: | White solid |
Storage: | Store at 2-8 °C |
References: | Pan, S., et al. ACS Med. Chem. Lett., 1, 130 (2010). |
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