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CAS No. : | 1186050-58-7 | MDL No. : | MFCD23135320 |
Formula : | C9H6FN3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NTPOZDBAGMLNQA-UHFFFAOYSA-N |
M.W : | 207.16 | Pubchem ID : | 67086627 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 48.28 |
TPSA : | 68.01 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.48 cm/s |
Log Po/w (iLOGP) : | 1.21 |
Log Po/w (XLOGP3) : | 1.53 |
Log Po/w (WLOGP) : | 1.52 |
Log Po/w (MLOGP) : | 0.59 |
Log Po/w (SILICOS-IT) : | 0.77 |
Consensus Log Po/w : | 1.12 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.5 |
Solubility : | 0.657 mg/ml ; 0.00317 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.57 |
Solubility : | 0.561 mg/ml ; 0.00271 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.21 |
Solubility : | 1.27 mg/ml ; 0.00611 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.71 |
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 |
---|---|---|
80% | With copper(l) iodide; (R,R)-N,N'-dimethyl-1,2-diaminocyclohexane; caesium carbonate In 1,4-dioxane; water at 60 - 100℃; for 4 h; Inert atmosphere | Method B: 2-Fluoro-6-[1 ,2,3]triazol-2-yl-benzoic acid. To a 2 L, 3- necked, round-bottomed flask equipped with an overhead mechanical stirrer, thermocouple probe, heating mantle, reflux condenser, and nitrogen inlet were added 2-fluoro-6-iodobenzoic acid (127.6 g, 480 mmol), copper iodide (4.57 g, 24 mmol), and Cs2C03 (312.6 g, 959 mmol). To these solids were added dioxane (640 mL), then water (2.6 mL, 144 mmol), then 1 H-1 ,2,3-triazole (55.6 mL, 959 mmol), and finally frans-1 ,2-dimethylcyclohexane-1 ,2-diamine (15.1 mL, 96 mmol). The mixture was then warmed to 60 °C for 30 min, then to 83 °C for 30 min, and then to 100 °C for 3 h. After the 3 h at 100 °C, the mixture was cooled and then 1 L of MTBE and 1 L of water were added. After vigorous mixing, the layers were separated and the bottom aqueous layer was acidified to pH 1 .72 with -148 mL of concentrated hydrochloric acid. The aqueous was then extracted twice with EtOAc. The combined organic layers were dried over Na2S04, filtered, and concentrated to provide a dark oil. The oil was stirred overnight in EtOAc (450 mL) and the resulting precipitate was removed by filtration. The mother-liquors were concentrated to a brown solid (106.21 g, 75 wtpercent by quantitative HPLC, 79.7 g, 80percent). 1H NMR (400 MHz, DMSO-d6): 8.22 - 8.13 (bs, 2H), 7.84-7.80 (m, 1 H), 7.74 - 7.65 (m, 1 H), 7.50 - 7.41 (m, 1 H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
140 mg | With copper(l) iodide; (1R,2R)-N,N-dimethylcyclohexane-1,2-diamine; caesium carbonate In 1,4-dioxane; water at 18 - 100℃; for 18 h; Inert atmosphere; Sealed tube | A suspension of 2-fluoro-6-iodobenzoic acid (300 mg, 1 .1 mmol), (1 R,2R)-N,N- dimethylcyclohexane-1 ,2-diamine (32 mg, 0.23 mmol), Cs2C03 (735 mg, 2.3 mmol), 1 H- 1 ,2,3-triazole (0.13 mL, 2.3 mmol), water (0.01 mL) in 1 ,4-dioxane (5 mL) was degassed under nitrogen for 10 mins. Cul (10.7 mg, 0.06 mmol) was added and the mixture was further degassed under nitrogen for 10 mins. The pressure tube was sealed and the mixture was heated to 100 for 18 hrs. After cooling, the reaction mixture was quenched with 13percentwt NaCI in 2.5M hydrochloric acid (50 mL) and extracted with EtOAc. The combined organics were dried over MgSO4, filtered and concentrated in vacuo. The crude product was purified by chromatography on the Biotage Isolera Four™ (25 g column, 0 to 75percent (10percent AcOH in EtOAc) in heptane) to afford the title compound as an oil (140 mg). 1H NMR (250 MHz, MeOD) 7.94 (s, 2 H), 7.80 (m, 1 H), 7.62 (m, 1 H), 7.29 (m, 1 H). |
445.6 mg | With copper(l) iodide; (R,R)-N,N'-dimethyl-1,2-diaminocyclohexane; caesium carbonate In N,N-dimethyl-formamide at 100℃; for 0.5 h; | To a solution of 2-fluoro-6-iodobenzoic acid (502.5 mg), copper(I) iodide (36.5 mg), cesium carbonate (1.25 g) and trans-N,N'-dimethylcyclohexane-1,2-diamine (0.047 mL) in N,N-dimethylformamide (2.0 mL) was added 1H-1,2,3-triazole (330.3 mg), and the mixture was stirred at 100° C. for 0.5 hr. To the reaction mixture were added ethyl acetate and water. The obtained aqueous layer was neutralized with 1N aqueous hydrogen chloride solution, and extracted with ethyl acetate. The obtained organic layer was washed successively with water and saturated brine, and dried over anhydrous magnesium sulfate, and the solvent was evaporated under reduced pressure to give the title compound (445.6 mg). MS: [M+H]+ 208.1. |
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