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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. : | 15969-09-2 | MDL No. : | MFCD00024232 |
Formula : | C6H3Br2NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | INIXUZNHFXUIMA-UHFFFAOYSA-N |
M.W : | 296.90 | Pubchem ID : | 101469 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 52.69 |
TPSA : | 66.05 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.19 cm/s |
Log Po/w (iLOGP) : | 1.81 |
Log Po/w (XLOGP3) : | 4.12 |
Log Po/w (WLOGP) : | 2.83 |
Log Po/w (MLOGP) : | 1.8 |
Log Po/w (SILICOS-IT) : | 0.61 |
Consensus Log Po/w : | 2.23 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.58 |
Solubility : | 0.0078 mg/ml ; 0.0000263 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.21 |
Solubility : | 0.00182 mg/ml ; 0.00000612 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -2.9 |
Solubility : | 0.376 mg/ml ; 0.00127 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.11 |
Signal Word: | Danger | Class: | 9 |
Precautionary Statements: | P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P391-P501 | UN#: | 3077 |
Hazard Statements: | H302-H315-H317-H318-H410 | 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 |
---|---|---|
50% | With hydrogenchloride; tin; In water; at 20 - 80℃; | General procedure: Concentrated aqueous HCl, 20 mL, was added to a mixture of 10 mmol of compound 6-9 or 14 and 5.95 g (50 mmol) of granulartin. The mixture was kept for 1 h at 20C, heated on a water bath at 70-80C for 5 h with intermittent stirring, and left overnight. The precipitate was filtered off and washed with a small amount of cold water, andthe filtrate was treated with s saturated aqueous solutionof NaHCO3 to pH 6-7 and extracted with diethylether. The combined extracts were dried over Na2SO4 and evaporated, and the residue was recrystallized from aqueous ethanol with addition of charcoal. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
General procedure: To a solution of phenol (470.6 mg, 5 mmol) in MeCN (10 mL) was added con. H2SO4 (285 muL, 1.05 equiv.) at room temperature, the mixture was stirred for 5 min. Then, NBS (934.4 mg, 1.05 equiv.) was added to the mixture. The reaction was monitored using TLC analysis. The mixture was evaporated to dryness. H2O (15 mL) was added to the residue and extracted with CH2Cl2 (3 x 15 mL). The combined organic layers were washed with water and brine, dried over Na2SO4, and concentrated under reduced pressure to afford the crude product. The major product was isolated using silica gel chromatography to obtain the product as light yellow liquid; yield: 79% (0.69 g). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | With ammonium peroxodisulfate; sodium bromide; In water; at 20℃; for 6h;Irradiation; | General procedure: 1 mmol of phenol was added to a photocatalytic reactor,5.0 mmol sodium bromide, 0.2 mmol amine persulfate, 3 mL water, at room temperature,The reaction was performed in a photocatalytic reactor at 5W for 6 hours.After the reaction was completed, it was extracted with a small amount of ethyl acetate, and the organic phase was recrystallized.A white solid was obtained with a yield of 83%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
A method of treating warm blooded animals to eradicate trematodes and nematodes; which method comprises administering to warm blooded animal in need of such treatment an effective amount of a compound selected from the group consisting of 2,4-dibromo-6-nitrophenol 2,4-dichloro-6-nitrophenol 2-chloro-4-fluoro-6-nitrophenol 2-bromo-4-fluoro-6-nitrophenol 2-iodo-4-fluoro-6-nitrophenol 2-bromo-4-chloro-6-nitrophenol |
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