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. : | 1065073-45-1 | MDL No. : | MFCD09909579 |
Formula : | C5H8N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZFKWYIYSYDLCCG-UHFFFAOYSA-N |
M.W : | 112.13 | Pubchem ID : | 44119606 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 29.14 |
TPSA : | 52.05 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) : | -7.25 cm/s |
Log Po/w (iLOGP) : | 1.43 |
Log Po/w (XLOGP3) : | -0.37 |
Log Po/w (WLOGP) : | 0.29 |
Log Po/w (MLOGP) : | -0.94 |
Log Po/w (SILICOS-IT) : | 0.86 |
Consensus Log Po/w : | 0.25 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.7 |
Solubility : | 22.4 mg/ml ; 0.2 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.26 |
Solubility : | 61.6 mg/ml ; 0.549 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.61 |
Solubility : | 2.74 mg/ml ; 0.0244 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.2 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P210-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P370+P378-P403+P235-P405-P501 | UN#: | 2735 |
Hazard Statements: | H227-H314 | 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 |
---|---|---|
337 mg | With triethylamine In N,N-dimethyl-formamide at 70℃; for 0.25h; | 4-Bromo-3-fluoro-N-((2-methyloxazol-4-yl)methyl)-2-nitroaniline A solution of (2-methyloxazol-4-yl)methanamine (396 mg, 3.53 mmol) in DMF (4 mL) was added dropwise to a solution of 1 -bromo-2,4-difluoro-3-nitrobenzene (800 mg, 3.36 mmol) and triethylamine (0.515 mL, 3.70 mmol) in DMF (16 mL) at 70 °C, and the reaction mixture was stirred for 15 minutes at the same temperature. The heat was removed, and the reaction quenched with water (25 ml_) and extracted with EtOAc (3 x 25 ml_). The combined organic layers were dried over Na2S04, filtered, and concentrated. The remaining residue was purified on silica (0-80%, EtOAc/hexanes) to afford the desired product (337 mg) as a white solid. LC-MS (ES) m/z = 230, 232 [M+H]+. NMR (400 MHz, DMSO-d6): δ 7.85 (s, 1 H), 7.71 (t, J = 5.8 Hz, 1 H), 7.66 (dd, J = 7.6, 9.4 Hz, 1 H), 6.84 (d, J = 9.4 Hz, 1 H), 4.36 (d, J = 5.6 Hz, 2H), 2.38 (s, 3H). |
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