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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
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CAS No. : | 1256802-09-1 | MDL No. : | MFCD18256950 |
Formula : | C7H3ClF3N3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BBPZAVPGVHWLEG-UHFFFAOYSA-N |
M.W : | 221.57 | Pubchem ID : | 67501081 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 43.9 |
TPSA : | 41.57 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) : | -5.98 cm/s |
Log Po/w (iLOGP) : | 1.25 |
Log Po/w (XLOGP3) : | 2.36 |
Log Po/w (WLOGP) : | 3.78 |
Log Po/w (MLOGP) : | 2.26 |
Log Po/w (SILICOS-IT) : | 3.15 |
Consensus Log Po/w : | 2.56 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.11 |
Solubility : | 0.172 mg/ml ; 0.000776 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.87 |
Solubility : | 0.297 mg/ml ; 0.00134 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.05 |
Solubility : | 0.0198 mg/ml ; 0.0000895 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.83 |
Signal Word: | Danger | Class: | 6.1 |
Precautionary Statements: | P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501 | UN#: | 2811 |
Hazard Statements: | H301-H311-H331 | Packing Group: | Ⅲ |
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 |
---|---|---|
27% | Stage #1: 3-(Trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine 7-oxide With trichlorophosphate at 100℃; for 1h; Stage #2: With sodium hydroxide In water Cooling with ice; | 1.1.3 Example 1(3)4-Chloro-3-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine (1c)Phosphorus oxychloride (76.4 g) was gradually added to compound (1b) (33.2 g), followed by stirring at 100° C. for 1 hr. The reaction solution was poured into ice water, and sodium hydroxide was added thereto to adjust the pH to 10. The precipitate was collected by filtration to obtain compound (1c) (9.76 g, 27%) as a light pink solid.1H-NMR (DMSO-d6) δ 14.98 (1H, brs), 8.66 (1H, brd, J=4.9 Hz), 7.61 (1H, brd, J=4.9 Hz); LRMS (ESI) m/z 222 [M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: sodium carbonate / dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2 / 1,4-dioxane; water / 3 h / 100 °C / Inert atmosphere 2.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.5 h / 20 °C 2.2: 1 h / 60 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
33% | With sodium carbonate In 1,4-dioxane; water at 100℃; for 3h; Inert atmosphere; | 1.1.4 Example 1(4)3-{3-(Trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl}quinoline (1d)A [1,1-bis-(diphenylphosphino)-ferrocene]dichloropalladium(II) dichloromethane complex (0.74 g) was added to a solution of compound (1c) (2.0 g), quinoline-3-boronic acid (2.5 g), and an aqueous sodium carbonate solution (1 M, 18 mL) in 1,4-dioxane (45 mL) under a nitrogen atmosphere, followed by stirring at 100° C. for 3 hr. The reaction solution was distributed between ethyl acetate and water, and the organic layer was washed with saturated saline and then dried over anhydrous sodium sulfate. After distillation of the solvent, the residue was purified by neutral silica gel column chromatography (chloroform/methanol) to obtain compound (1d) (0.94 g, 33%) as a white solid.1H-NMR (DMSO-d6) δ 14.89 (1H, brs), 9.00 (1H, d, J=2.0 Hz), 8.81 (1H, d, J=4.6 Hz), 8.54 (1H, d, J=2.0 Hz), 8.14 (1H, d, J=8.2 Hz), 8.08 (1H, d, J=8.2 Hz), 7.88 (1H, td, J=6.9, 1.5 Hz), 7.72 (1H, brt, J=6.9 Hz), 7.51 (1H, d, J=4.6 Hz); LRMS (ESI) m/z 315 [M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: n-butyllithium; diisopropylamine / tetrahydrofuran; hexane / 1 h / -78 °C / Inert atmosphere 1.2: 1 h / -78 °C / Inert atmosphere 1.3: 6 h / 60 °C 2.1: 3-chloro-benzenecarboperoxoic acid / 1,2-dimethoxyethane; n-heptane / 1 h / 0 - 20 °C 3.1: trichlorophosphate / 1 h / 100 °C 3.2: pH 10 / Cooling with ice |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: sodium carbonate / dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2 / 1,4-dioxane; water / 3 h / 100 °C / Inert atmosphere 2.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.5 h / 20 °C 2.2: 1 h / 60 °C 3.1: sodium t-butanolate / 1,1'-bis-(diphenylphosphino)ferrocene; palladium diacetate / 1,4-dioxane / 2 h / 140 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: sodium carbonate / dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2 / 1,4-dioxane; water / 3 h / 100 °C / Inert atmosphere 2.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.5 h / 20 °C 2.2: 1 h / 60 °C 3.1: sodium t-butanolate / 1,1'-bis-(diphenylphosphino)ferrocene; palladium diacetate / 1,4-dioxane / 2 h / 140 °C / Inert atmosphere 4.1: water; dihydrogen peroxide; sodium hydroxide / ethanol; dimethyl sulfoxide / 0.5 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: sodium carbonate / dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2 / 1,4-dioxane; water / 3 h / 100 °C / Inert atmosphere 2: 1-methyl-pyrrolidin-2-one / 60 h / 120 °C |
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