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. : | 916766-83-1 | MDL No. : | MFCD09702351 |
Formula : | C11H11ClN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YLJMPTWMRVXTQQ-UHFFFAOYSA-N |
M.W : | 206.67 | Pubchem ID : | 24229472 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.18 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 58.69 |
TPSA : | 17.82 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.94 cm/s |
Log Po/w (iLOGP) : | 2.29 |
Log Po/w (XLOGP3) : | 2.28 |
Log Po/w (WLOGP) : | 2.67 |
Log Po/w (MLOGP) : | 2.34 |
Log Po/w (SILICOS-IT) : | 2.93 |
Consensus Log Po/w : | 2.5 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.01 |
Solubility : | 0.203 mg/ml ; 0.000984 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.29 |
Solubility : | 1.06 mg/ml ; 0.00511 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.34 |
Solubility : | 0.00942 mg/ml ; 0.0000456 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.9 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P280-P301+P312-P303+P361+P353-P304+P340-P305+P351+P338-P310 | UN#: | 3261 |
Hazard Statements: | H302-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 |
---|---|---|
0.65 g | With thionyl chloride In tetrahydrofuran at 17℃; for 16 h; Cooling with ice | C) 3- [4- (chloromethyl) phenyl] -1-methyl-lH-pyrazole To a solution of [4- ( l-methyl-lH-pyrazol-3- yl) phenyl] methanol (1.00 g) in THF (15.0 mL) was added dropwise thionyl chloride (0.58 mL) under ice-cooling, and the mixture was stirred at 17°C for 16 hr. The reaction mixture was diluted with water and ethyl acetate, and saturated aqueous sodium bicarbonate was added thereto. The organic layer was washed with saturated brine, and dried over anhydrous sodium sulfate, and the solvent was evaporated under reduced pressure. The residue was purified by silica gel column chromatography (ethyl acetate/hexane) to give the title compound (0.65 g) . NMR (300MHz, CDC13) δ 3.95 (3H, s) , 4.61 (2H, s) , 6.49-6.57 (1H, m) , 7.33-7.44 (3H, m) , 7.74-7.82 (2H, m) . |
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