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CAS No. : | 914610-50-7 | MDL No. : | MFCD06657824 |
Formula : | C15H22BNO4S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ASFBWQXCZSUHRX-UHFFFAOYSA-N |
M.W : | 323.22 | Pubchem ID : | 16414186 |
Synonyms : |
|
Num. heavy atoms : | 22 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.6 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 86.31 |
TPSA : | 73.01 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.55 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.43 |
Log Po/w (WLOGP) : | 2.44 |
Log Po/w (MLOGP) : | 0.88 |
Log Po/w (SILICOS-IT) : | 0.86 |
Consensus Log Po/w : | 1.32 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.31 |
Solubility : | 0.157 mg/ml ; 0.000487 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.61 |
Solubility : | 0.0801 mg/ml ; 0.000248 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.55 |
Solubility : | 0.00911 mg/ml ; 0.0000282 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.26 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P264-P270-P301+P312+P330-P501 | UN#: | |
Hazard Statements: | H302 | Packing Group: | |
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 |
---|---|---|
35% | With sodium carbonate In water; acetonitrile at 80 - 100℃; Microwave irradiation; | 6.23 A mixture of 2-amino-5-bromopyridine (3.58 g, 20.7 mmol), N-cyclopropyl-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzenesulfonamide (5.00 g, 20.7 mmol), sodium carbonate (3.29 g, 31.05 mmol), and PdCl2(PPh3)2 (0.436 g, 0.62 mmol) in 3:1 acetonitrile:water was microwave heated at 80° C. for 20 min, and then at 100° C. for 15 min. The reaction was then heated in an oil bath at 80° C. for 16 h. The reaction was cooled to room temperature and filtered. The solid was washed with methanol (10 mL), and the combined filtrates were concentrated. The crude material was purified by flash chromatography over silica gel (0-5% MeOH/DCM) to give 4-(6-aminopyridin-3-yl)-N-cyclopropylbenzenesulfonamide (2.08 g, 35% yield). 1H NMR (400 MHz, METHANOL-d4) δ ppm 8.27 (d, J=2.01 Hz, 1H), 7.88-7.95 (m, 2H), 7.85 (d, J=2.51 Hz, 1H), 7.81-7.84 (m, 1H), 7.71-7.79 (m, 2H), 6.45-6.88 (m, 1H), 1.89-2.41 (m, 1H), 0.13-0.82 (m, 4H); MS (EI) m/z: 290 [M+H]+. HPLC (Sunfire C18 4.6 mm×50 mm, 10-90% MeCN:10 mM aq. NH4OAc, 2 min gradient) tR=1.34 min, 88% integrated area. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: sodium carbonate / bis-triphenylphosphine-palladium(II) chloride / acetonitrile; water / 80 - 100 °C / Microwave irradiation 2: N-Bromosuccinimide / dichloromethane / 1 h 3: tricyclohexylphosphine; potassium acetate / tris-(dibenzylideneacetone)dipalladium(0) / 1,4-dioxane / 80 °C 4: sodium carbonate / bis-triphenylphosphine-palladium(II) chloride / acetonitrile; water / 0.1 h / 150 °C / Microwave irradiation |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: sodium carbonate / bis-triphenylphosphine-palladium(II) chloride / acetonitrile; water / 80 - 100 °C / Microwave irradiation 2: N-Bromosuccinimide / dichloromethane / 1 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: sodium carbonate / bis-triphenylphosphine-palladium(II) chloride / acetonitrile; water / 80 - 100 °C / Microwave irradiation 2: N-Bromosuccinimide / dichloromethane / 1 h 3: tricyclohexylphosphine; potassium acetate / tris-(dibenzylideneacetone)dipalladium(0) / 1,4-dioxane / 80 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium hydroxide / 1,4-dioxane; water / 0.17 h / 130 °C / Microwave irradiation 2: potassium hydroxide / water / 0.17 h / 130 °C / Microwave irradiation |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium hydroxide In 1,4-dioxane; water at 130℃; for 0.166667h; Microwave irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In N,N-dimethyl-formamide at 85℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
28% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride In 1,4-dioxane; water at 120℃; for 1h; Microwave irradiation; Inert atmosphere; Alkaline conditions; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 2,6-dimethylpyridine / 0 °C 2: potassium acetate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / N,N-dimethyl-formamide / 85 °C |
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