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. : | 610-38-8 | MDL No. : | MFCD00474634 |
Formula : | C6H3BrN2O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XNXZZFQZGVFMAN-UHFFFAOYSA-N |
M.W : | 247.00 | Pubchem ID : | 61152 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 51.79 |
TPSA : | 91.64 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.22 cm/s |
Log Po/w (iLOGP) : | 1.02 |
Log Po/w (XLOGP3) : | 2.24 |
Log Po/w (WLOGP) : | 2.27 |
Log Po/w (MLOGP) : | 1.42 |
Log Po/w (SILICOS-IT) : | -1.71 |
Consensus Log Po/w : | 1.05 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.99 |
Solubility : | 0.252 mg/ml ; 0.00102 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.8 |
Solubility : | 0.0391 mg/ml ; 0.000158 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.02 |
Solubility : | 2.38 mg/ml ; 0.00964 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.42 |
Signal Word: | Danger | Class: | 6.1 |
Precautionary Statements: | P260-P264-P273-P280-P284-P301+P310 | UN#: | 2811 |
Hazard Statements: | H300-H310-H330-H373-H410 | Packing Group: | Ⅱ |
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 |
---|---|---|
76% | at 0 - 50℃; | To a cold solution of trifluoroacetic acid (25 mL) at 0° C. was added compound 8 (4.96 g, 22.96 mmol). After being stirred for 10 minutes, a solution of 33percent hydrogen peroxide (13.75 mL, 133 mmol) was added, and the mixture was stirred at room temperature for 0.5 h, followed by stirring at 50° C. for 2 h. The mixture was poured into ice water, and the solid obtained was filtered and washed with cold water to get the titled compound 24. Yield: 76percent, yellow solid. 1H NMR (500 MHz, CDCl3) δ 7.85-7.92 (m, 2H, H-5, H-6), 8.04 (br. s, 1H, H-3). I3C NMR (125.7 MHz, CDCl3) δ 126.39 (C-2), 127.91 (C-3), 128.09 (C-4), 136.29 (C-5), 141.26 (C-1), 143.42 (C-2). Anal. Calcd for C6H3BrN2O4: C, 29.18; 11, 1.22; N, 11.34percent. Found: C, 29.12; II, 1.26; N, 11.26percent. |
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