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. : | 1186048-29-2 | MDL No. : | N/A |
Formula : | C17H15BrO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DZOVXWQFLLBJPL-UHFFFAOYSA-N |
M.W : | 363.20 | Pubchem ID : | 141716730 |
Synonyms : |
|
Num. heavy atoms : | 22 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.18 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 87.27 |
TPSA : | 52.6 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.81 cm/s |
Log Po/w (iLOGP) : | 3.38 |
Log Po/w (XLOGP3) : | 3.81 |
Log Po/w (WLOGP) : | 3.67 |
Log Po/w (MLOGP) : | 3.79 |
Log Po/w (SILICOS-IT) : | 4.42 |
Consensus Log Po/w : | 3.81 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.5 |
Solubility : | 0.0115 mg/ml ; 0.0000316 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.61 |
Solubility : | 0.00893 mg/ml ; 0.0000246 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -6.28 |
Solubility : | 0.000193 mg/ml ; 0.000000531 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.69 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501 | UN#: | 3261 |
Hazard Statements: | H302-H314 | 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 |
---|---|---|
Multi-step reaction with 2 steps 1: sulfuric acid / Reflux 2: N-Bromosuccinimide; 1,1'-azobis(1-cyanocyclohexanenitrile) / benzene / Reflux | ||
Multi-step reaction with 2 steps 1: sulfuric acid / 12 h / Reflux 2: N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) / benzene / 12 h / 80 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | In acetonitrile at 80℃; for 2h; |