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. : | 2497-21-4 | MDL No. : | MFCD00010631 |
Formula : | C6H10O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FEWIGMWODIRUJM-HWKANZROSA-N |
M.W : | 98.14 | Pubchem ID : | 5365811 |
Synonyms : |
|
Num. heavy atoms : | 7 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 30.68 |
TPSA : | 17.07 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) : | -6.02 cm/s |
Log Po/w (iLOGP) : | 1.81 |
Log Po/w (XLOGP3) : | 1.24 |
Log Po/w (WLOGP) : | 1.54 |
Log Po/w (MLOGP) : | 1.28 |
Log Po/w (SILICOS-IT) : | 1.25 |
Consensus Log Po/w : | 1.42 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.1 |
Solubility : | 7.84 mg/ml ; 0.0799 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.2 |
Solubility : | 6.24 mg/ml ; 0.0636 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.01 |
Solubility : | 9.48 mg/ml ; 0.0966 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.9 |
Signal Word: | Danger | Class: | 3 |
Precautionary Statements: | P210-P243-P280-P301+P312-P304+P340-P305+P351+P338-P403+P233-P501 | UN#: | 1224 |
Hazard Statements: | H225-H302-H315-H319-H335 | 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 |
---|---|---|
85% | With trifluoroacetic anhydride; In dichloromethane; at 60℃; for 18h; | General procedure: To a stirred solution of boronic acid 1 (1.25 equiv) and 2 (1.0 equiv) in anhydrous CH2Cl2 (1.6 mL/mmol 1) was added trifluoroacetic anhydride (0.3 equiv). After stirring overnight (18 h), a saturated solution of Na2CO3 was added. The layers were separated and the aqueous one was extracted with Et2O. The combined organic layers were dried over MgSO4 and concentrated in vacuo. The residue was purified by column chromatography over silica gel (hexane/CH2Cl2 25:75). |