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CAS No. : | 1131614-23-7 | MDL No. : | MFCD11112921 |
Formula : | C9H7F2IO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PHGNCRCKEXWDPQ-UHFFFAOYSA-N |
M.W : | 328.05 | Pubchem ID : | 44828996 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 57.03 |
TPSA : | 35.53 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.92 cm/s |
Log Po/w (iLOGP) : | 2.39 |
Log Po/w (XLOGP3) : | 3.35 |
Log Po/w (WLOGP) : | 3.52 |
Log Po/w (MLOGP) : | 2.78 |
Log Po/w (SILICOS-IT) : | 3.13 |
Consensus Log Po/w : | 3.04 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.02 |
Solubility : | 0.0316 mg/ml ; 0.0000963 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -3.77 |
Solubility : | 0.0552 mg/ml ; 0.000168 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.75 |
Solubility : | 0.0589 mg/ml ; 0.000179 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.07 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | With potassium carbonate In N,N-dimethyl-formamide at 0 - 20℃; for 3 h; Inert atmosphere | A cold solution of difluoroiodomethane (5.0 g, 28.0 mmol) in DMF (15 ml.) was added to a stirred suspension of potassium carbonate (5.2 g, 37.4 mmol) and methyl 4-hydroxy-3-iodobenzoate (5.4 g, 97percent, 18.7 mmol) in DMF (65 ml.) at 0 0C under an atmosphere of nitrogen. After the reaction was stirred at 0 0C for 30 min., the reaction mixture was stirred at room temperature for 2.5 hours. After the reaction was complete, solid material was removed by filtration and the filtrate was concentrated to yield a semi-solid residue. This residue was purified by flash chromatography on Siψ2 (gradient elution using EtOAc/hexane 15/85) to yield the title compound as a white solid (5.O g, 81 percent yield). |
81% | With potassium carbonate In N,N-dimethyl-formamide at 0 - 20℃; for 3 h; Inert atmosphere | A cold solution of difluoroiodomethane (5.0 g, 28.0 mmol) in DMF (15 mL) was added to a stirred suspension of potassium carbonate (5.2 g, 37.4 mmol) and methyl 4-hydroxy-3- iodobenzoate (5.4 g, 97percent, 18.7 mmol) in DMF (65 mL) at 0 0C under an atmosphere of nitrogen. After the reaction was stirred at 0 0C for 30 min., the reaction mixture was stirred at room temperature for 2.5 hours. After the reaction was completed, solids were removed by filtration and the filtrate was concentrated to a semi-solid residue. This residue was purified by flash chromatography on SiO2 (gradient elution using EtOAc/hexane 15/85) to yield the title compound as a white solid (5.0 g, 81 percent yield). |
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