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 |
Excepted Quantity | Free |
Inaccessible (Haz class 6.1), Domestic | USD 41.00 |
Inaccessible (Haz class 6.1), International | USD 64.00 |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 83.00 |
Accessible (Haz class 3, 4, 5 or 8), International | USD 133.00 |
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CAS No. : | 14791-78-7 | MDL No. : | MFCD09955618 |
Formula : | C6H7FN2 | Boiling Point : | 256.1°C at 760 mmHg |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 126.13 g/mol | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 35.21 |
TPSA : | 52.04 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.53 cm/s |
Log Po/w (iLOGP) : | 0.95 |
Log Po/w (XLOGP3) : | 0.76 |
Log Po/w (WLOGP) : | 1.43 |
Log Po/w (MLOGP) : | 1.24 |
Log Po/w (SILICOS-IT) : | 0.85 |
Consensus Log Po/w : | 1.05 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.59 |
Solubility : | 3.21 mg/ml ; 0.0255 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.43 |
Solubility : | 4.66 mg/ml ; 0.0369 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.92 |
Solubility : | 1.53 mg/ml ; 0.0121 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | 3259 |
Hazard Statements: | H302-H318 | 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 |
---|---|---|
96% | With [Cu2(2,7-bis(pyridin-2-yl)-l,8-naphthyridine)(OH)(CF3COO)3]; tetrabutylammomium bromide; ammonia; caesium carbonate In ethylene glycol at 140℃; for 16 h; Sealed tube | General procedure: A mixture of substrate (0.25 mmol), complex 1 (2.5 × 10− 3 mmol), Cs2CO3 (1 mmol), Conc. NH3(aq) (0.5 mL) and TBAB (0.25 mmol) in water (0.5 mL) were loaded in a sealed reaction tube. The reaction temperature was increased to 110–140 °C and the reaction mixture was stirred for 8–24 h. After cooling to RT, the reaction mixture was poured into a saturated NaCl solution, extracted with ethyl acetate and dried over anhydrous MgSO4. After removal of solvents, the residue was re-crystallized or chromatographed on silica gel. All products were characterized by NMR spectroscopy and were consistent with the literature data. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With ammonium chloride; zinc In ethanol; water at 25℃; for 2 h; Inert atmosphere | Zinc powder (4.2 g, 64.1 mmol) was added to ammonium chloride (3.4 g, 64.1 mmol), 3-fluoro-4-nitroaniline (500 mg, 3.2 mmol) and water (4 mL) in ethanol (15 mL) under nitrogen. The resulting mixture was stirred at 25° C. for 2 hours. The mixture was filtered, and the filtrate was evaporated to dryness to give a crude residue which was purified by flash silica chromatography, elution gradient 1 to 10percent methanol in DCM (0.1percent DIPEA). Pure fractions were evaporated to dryness to afford the title compound as a black oil (405 mg, 100percent). 1H NMR (DMSO-d6, 300 MHz) δ 6.27 (1H, dd), 6.39 (1H, dd), 6.58 (1H, dd), 9.74 (2H, s); m/z (ES+), [M+H]+=127; acid. HPLC tR=0.227 min. |
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