There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.
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. : | 7087-65-2 | MDL No. : | MFCD09955454 |
Formula : | C6H3BrFNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SWXVEPMSQBEVRH-UHFFFAOYSA-N |
M.W : | 220.00 | Pubchem ID : | 15020157 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 42.92 |
TPSA : | 45.82 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) : | -5.78 cm/s |
Log Po/w (iLOGP) : | 1.68 |
Log Po/w (XLOGP3) : | 2.62 |
Log Po/w (WLOGP) : | 2.92 |
Log Po/w (MLOGP) : | 2.06 |
Log Po/w (SILICOS-IT) : | 0.81 |
Consensus Log Po/w : | 2.02 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.19 |
Solubility : | 0.141 mg/ml ; 0.000642 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.23 |
Solubility : | 0.129 mg/ml ; 0.000586 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.92 |
Solubility : | 0.266 mg/ml ; 0.00121 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.1 |
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#: | 2810 |
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 |
---|---|---|
68% | Stage #1: With sulfuric acid; sodium nitrite In ethanol at 0 - 5℃; Stage #2: With O4S(2-)*2Fe(1+)*7H2O In ethanol for 3 h; |
To a solution of 2-27 (702 mg, 3 mmol) in EtOH (3 mL) at 0 °C, was added 6 ml 60percent H2S04 followed by slow addition (in portions) of NaNO2 (414 mg, 6 mmol). Upon reaction completion of the addition, the stirring was continued for lh while the temperature was kept during 0-5 °C. FeSO47H2O (4.38 g, 6 mmol) was then added and the resulting mixture was stirred for another 3h. The mixture was then concentrated, water was added and the resulting aqueous mixture was extracted with DCM (20 mL x 3). The combined organic layers were washed with brine (20 mL), dried over Na2SO4, filtered and concentrated. The resulting residue was purified by prep-TLC and eluted with DCM/MeOH = 60/1 to provide intermediate 2-28 (yellow solid, 448 mg, 68percent yield). |
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