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CAS No. : | 773855-64-4 | MDL No. : | MFCD09800754 |
Formula : | C7H6FIO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FCDKZLAZICFOHU-UHFFFAOYSA-N |
M.W : | 252.02 | Pubchem ID : | 26598241 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 45.61 |
TPSA : | 9.23 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.96 cm/s |
Log Po/w (iLOGP) : | 2.29 |
Log Po/w (XLOGP3) : | 2.64 |
Log Po/w (WLOGP) : | 2.86 |
Log Po/w (MLOGP) : | 3.15 |
Log Po/w (SILICOS-IT) : | 3.21 |
Consensus Log Po/w : | 2.83 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.44 |
Solubility : | 0.0907 mg/ml ; 0.00036 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.48 |
Solubility : | 0.826 mg/ml ; 0.00328 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.76 |
Solubility : | 0.0439 mg/ml ; 0.000174 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.01 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P301+P312-P302+P352-P304+P340-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 |
---|---|---|
94% | With triethylamine;bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; at 20℃; for 18h; | Dissolve <strong>[773855-64-4]1-fluoro-4-iodo-2-methoxybenzene</strong>, (prepared as described in PREPARATION 47), (480 mg, 1. 9 mmol) in triethylamine (7 mL, 53 mmol) and add 3- chloro-5-ethynylpyridine, (prepared as described in PREPARATION 27), (250 mg, 1. 8 mmol) followed by bis (triphenylphosphine) palladium (II) dichloride (51 mg, 0. 07 mmol) and copper (I) iodide (28 mg, 0. 15 mmol). Stir for 18 h at room temperature, concentrate, and purify by silica gel chromatography, eluting with 3 : 1 hexanes : ethyl acetate. Further purify on silica gel, eluting with 100% dichloromethane, to give the title compound as a white solid (450 mg, 94%). 1H NMR (300 MHz, CDC13) 6 3. 93 (s, 3H), 7. 04-7. 14 (m, 3H), 7. 79-7. 81 (m, 1H), 8. 51 (d, J = 2. 3 Hz, 1H), 8. 62 (d, J = 1. 7 Hz, 1H) ; MS (APCI) : m/z = 262 [M+H] +. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | With triethylamine;bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; at 20℃; for 18h; | Dissolve l-fluoro-4-iodo-2-methoxybenzene, (prepared as described in PREPARATION 47), (1. 0 g, 4. 0 mmol) in triethylamine (15 mL, 108 mmol) and add 3- ethynyl-5-methoxypyridine, (prepared as described in PREPARATION 10), (500 mg, 3. 8 mmol) followed by bis (triphenylphosphine) palladium (II) dichloride (100 mg, 0. 14 mmol) and copper (I) iodide (60 mg, 0. 32 mmol). Stir for 18 h at room temperature, concentrate and purify by silica gel chromatography, eluting with 3 : 1 hexanes : ethyl acetate. Further purify on silica gel, eluting with 9 : 1 dichloromethane : ethyl acetate, to give the title compound as a white solid (650 mg, 65%). 1HNMR (300 MHz, CDC13) 6 3. 88 (s, 3H), 3. 92 (s, 3H), 6. 98-7. 15 (m, 3H), 7. 29-7. 31 (m, 1H), 8. 27 (d, J = 2. 8 Hz, 1H), 8. 37 (d, J = 1. 5 Hz, 1H) ; MS (APCI) : m/z= 258 [M+H] +. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | Dissolve 4-fluoro-3-methoxyphenylamine (5. 0 g, 35 mmol) in water (25 mL) and concentrated sulfuric acid (8 mL). Cool to less than 0 C in an ice/methanol bath and add sodium nitrite (2. 7 g, 39 mmol) dropwise in a solution in water (20 mL) and stir one h. Dissolve potassium iodide (9. 9 g, 60 mmol) in water (35 mL) and add dropwise. Warm to room temperature and stir 18 h. Extract with ethyl acetate (300 mL), wash with water (200 mL), saturated aqueous sodium thiosulfate (300 mL), and saturated aqueous sodium chloride (300 mL). Dry (sodium sulfate), filter, and concentrate to give the title compound as an orange oil (8. 8 g, 99%). H NMR (300 MHz, CDCl3) 6 3. 88 (s, 3H), 6. 77-6. 87 (m, 1H), 7. 16-7. 26 (m, 2H). |
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