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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+ |
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CAS No. : | 955575-53-8 | MDL No. : | MFCD09463175 |
Formula : | C10H10BrN3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XBGQAVPNQRLZOV-UHFFFAOYSA-N |
M.W : | 252.11 | Pubchem ID : | 17229016 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 61.09 |
TPSA : | 54.7 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) : | -6.0 cm/s |
Log Po/w (iLOGP) : | 1.56 |
Log Po/w (XLOGP3) : | 2.59 |
Log Po/w (WLOGP) : | 2.74 |
Log Po/w (MLOGP) : | 2.26 |
Log Po/w (SILICOS-IT) : | 2.94 |
Consensus Log Po/w : | 2.42 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.55 |
Solubility : | 0.071 mg/ml ; 0.000282 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.39 |
Solubility : | 0.103 mg/ml ; 0.00041 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.64 |
Solubility : | 0.0058 mg/ml ; 0.000023 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.12 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | 1759 |
Hazard Statements: | H302-H318 | 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 |
---|---|---|
180 mg | With potassium phosphate; at 180℃; for 0.25h;Microwave irradiation; | Tert-butyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-l-carboxylate (1.00 g, 3.34 mmol, 1.5 eq), 4-(4- bromophenyl)-3-methyl-lH-pyrazol-5-amine (585 mg, 2.27 mmol, 1 eq) and potassium phosphate (945 mg, 4.45 mmol, 2 eq) were suspended in l-methoxy-2-propanol (10 mL) in a 20 mL microwave vial. The vial was capped and the mixture was heated in a microwave to 180C for 15 min. After cooling to RT, the mixture was evaporated in vacuo, diluted with water (5 mL) and extracted with ethyl acetate (3x10 mL). The combined organic layers were dried with sodium sulfate, filtered and evaporated in vacuo. The residue was purified by preparative HPLC (Method 1A). The combined product fractions were adjusted to pH 7 by addition of aqueous ammonium hydroxide. Acetonitrile was evaporated in vacuo, the resulting suspension was filtered, the residue was washed with water (0.5 mL) and dried for 16 h at 50C in vacuo to give the title compound (180 mg, 16% of theory). LC-MS (Method IB): Rt = 1.23 min, MS (ESIPos): m/z = 487 [M+H]+ |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
12.7% | Caffeic acid (200 mg, 1.11 mmol), HOBt (150 mg, 1.11 mmol) and EDCI (212 mg, 1.11 mmol) were dissolved in DMF (3 mL) and the mixture was stirred at room temperature for 20 minutes. After 20 minutes, 5-amino-4- (4-bromophenyl) -3-methylpyrazole (280 mg, 1.11 mmol) was added and the mixture was stirred at room temperature for 20 minutes. After 20 min DIPEA (0.38 mL, 2.22 mmol) was added and stirred for 16 h before extraction with EtOAc, water, 1N-HCl and brine. The organic layer was dried over anhydrous Mg2SO4, concentrated under reduced pressure and purified by recrystallization (EtOAc: n-Hexane). Yield 12.7% |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
12.7% | Caffeic acid (200 mg, 1.11 mmol), HOBt (150 mg, 1.11 mmol) and EDCI (212 mg, 1.11 mmol) was dissolved in DMF (3 mL) and stirred at room temperature for 20 minutes.After 20 minutes, <strong>[955575-53-8]5-amino-4-(4-bromophenyl)-3-methylpyrazole</strong> (280 mg, 1.11 mmol) was added thereto and stirred at room temperature for 20 minutes.After 20 minutes DIPEA (0.38 mL, 2.22 mmol) was added and stirred for 16 h, then EtOAc, water,Extracted with 1N-HCl and brine. The organic layer was dried over anhydrous Mg 2 SO 4, concentrated under reduced pressure, and purified by recrystallization (EtOAc: n-Hexane).Yield 12.7%; |
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