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Limited Quantity | USD 15-60 |
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Inaccessible (Haz class 6.1), International | USD 150+ |
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CAS No. : | 78281-72-8 | MDL No. : | MFCD08067732 |
Formula : | C15H14N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QEFAQIPZVLVERP-UHFFFAOYSA-N |
M.W : | 254.28 | Pubchem ID : | 151075 |
Synonyms : |
AL 6515;AHR 9434;Nevanac
|
Chemical Name : | 2-(2-Amino-3-benzoylphenyl)acetamide |
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.07 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 73.4 |
TPSA : | 86.18 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.47 cm/s |
Log Po/w (iLOGP) : | 1.61 |
Log Po/w (XLOGP3) : | 1.95 |
Log Po/w (WLOGP) : | 1.54 |
Log Po/w (MLOGP) : | 1.45 |
Log Po/w (SILICOS-IT) : | 2.2 |
Consensus Log Po/w : | 1.75 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.85 |
Solubility : | 0.36 mg/ml ; 0.00142 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.38 |
Solubility : | 0.105 mg/ml ; 0.000413 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.5 |
Solubility : | 0.00799 mg/ml ; 0.0000314 mol/l |
Class : | Moderately soluble |
PAINS : | 1.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.03 |
Signal Word: | Danger | Class: | 9 |
Precautionary Statements: | P264-P270-P273-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310-P332+P313-P391-P501 | UN#: | 3077 |
Hazard Statements: | H302+H312-H315-H318-H411 | 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 |
---|---|---|
86% | at 20℃; for 0.166667 h; | Example 11Preparation of 2-amino-3-benzoylbenzeneacetamide (i.e. nepafenac, compound of formula I).This example illustrates the use of the compound (IV) Form B obtained according to the process of the invention, for preparing nepafenac.100 g of wet Raney-Ni catalyst was loaded in the filter reactor and purged with nitrogen or argon. The catalyst was washed twice with water and once with THF (the washings were done opening the bottom valve and applying argon or nitrogen pressure in the reactor). Then 25.0 g of 2-amino-3-benzoyl-α-(methylthio)benzeneacetamide (83.2 mmol; obtained in Example 3) were dissolved in a mixture of 330 mL of THF and 80 mL of water and the resulting solution was added in one portion through the addition funnel. The reaction mixture was vigorously stirred at room temperature for 10 min. The yellow solution was unloaded from the vessel and the catalyst was washed twice with 250 mL of THF. The THF solutions were combined and distilled until a volume of 250 mL. Then, 200 mL of 2-propanol were charged twice and distilled until a remaining volume of 250 mL. The solution was allowed to cool crystallizing a yellow solid which was collected by filtration. The product was dried yielding 18.2 g of yellow crystals in needle-like shape (Yield: 86percent).Analytical data: HPLC purity: 99.6percent before the purification, 99.8percent after the purification; No chlorination by-products were observed by HPLC; XRD: See FIG. 5; IR: See FIG. 6. |
78.8% | With Raney nickel In tetrahydrofuran at -5 - 5℃; for 0.5 h; | Take 20.02g of the solid obtained in the second step, add 800mL of THF, cool down to -5 ~ 5 °C, and add 200.06g of Raney Nickel after treatment (Raney Nickel treatment: wash first with 3 X 200ml water, Then wash with 3X 200ml THF). After 0.5h of reaction, add 200ml of saturated sodium chloride solution, stand for layering, pour the upper layer liquid, filter to remove Raney Nickel, divide the filtrate into water layer, and spin down the organic layer. The spin-dried product was recrystallized by adding 500 ml of isopropanol, decrystallized at -5 ~ 5 °C for 2 hours, filtered, and dried to give 13.38 g of yellow needles. The purity by HPLC was 99.84percent and the yield was 78.8 percent. |
13 g | With Raaney nickel In tetrahydrofuran; water at 20℃; for 0.25 h; | To a solution of 2-amino-3-benzoyl-α-(methylthio)phenylacetamide (26 gm) in tetrahydrofuran (340 mL) and water (80 mL), Raney nickel (wet 208 g) was added at room temperature. The mixture was stirred for 15 min and filtered through a hydrflo bed. The filtrate was concentarted under reduced pressure and the obtained solid was dissolved in isopropyl alcohol (780 mL) at about 75°-80°C. The solution was allowed to cool to room remperature and the resultant precipitate was filtered was dried at about 50-55° C under reduced pressure to afford nepafenac as yellow solid (13 g). |