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. : | 1189106-62-4 | MDL No. : | MFCD12675042 |
Formula : | C11H9BrClN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JJOXAYSGWSYGNB-UHFFFAOYSA-N |
M.W : | 270.55 | Pubchem ID : | 45599429 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.18 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 64.39 |
TPSA : | 12.89 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) : | -4.92 cm/s |
Log Po/w (iLOGP) : | 2.99 |
Log Po/w (XLOGP3) : | 4.27 |
Log Po/w (WLOGP) : | 4.27 |
Log Po/w (MLOGP) : | 3.66 |
Log Po/w (SILICOS-IT) : | 4.67 |
Consensus Log Po/w : | 3.97 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.74 |
Solubility : | 0.00497 mg/ml ; 0.0000184 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.25 |
Solubility : | 0.0151 mg/ml ; 0.0000559 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.94 |
Solubility : | 0.000308 mg/ml ; 0.00000114 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.81 |
Signal Word: | Danger | Class: | 8,6.1 |
Precautionary Statements: | P280-P301+P310-P305+P351+P338 | UN#: | 2923 |
Hazard Statements: | H301-H318-H413 | 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 |
---|---|---|
92% | Stage #1: C11H9BrClN; 4-fluoroaniline With hydrogenchloride In 1,4-dioxane at 140℃; for 24h; Inert atmosphere; Sealed tube; Stage #2: With lithium tert-butoxide In 1,4-dioxane at 20℃; for 0.166667h; Stage #3: 4-methyl-N′-(1-(3,4,5-trimethoxyphenyl)ethylidene)benzenesulfonohydrazide With palladium diacetate; XPhos In 1,4-dioxane at 100℃; for 2h; Sealed tube; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | Stage #1: C11H9BrClN; 4-fluoroaniline With hydrogenchloride In 1,4-dioxane at 140℃; for 24h; Inert atmosphere; Sealed tube; Stage #2: With lithium tert-butoxide In 1,4-dioxane at 20℃; for 0.166667h; Stage #3: N′-(1-(4-fluorophenyl)ethylidene)-4-methylbenzenesulfonohydrazide With palladium diacetate; XPhos In 1,4-dioxane at 100℃; for 2h; Sealed tube; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | Stage #1: C11H9BrClN; 4-methoxy-aniline With hydrogenchloride In 1,4-dioxane at 140℃; for 24h; Inert atmosphere; Sealed tube; Stage #2: With lithium tert-butoxide In 1,4-dioxane at 20℃; for 0.166667h; Stage #3: 4-methyl-N'-(1-(p-tolyl)ethylidene)benzenesulfonohydrazide With palladium diacetate; XPhos In 1,4-dioxane at 100℃; for 2h; Sealed tube; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | Stage #1: C11H9BrClN; 4-methoxy-aniline With hydrogenchloride In 1,4-dioxane at 140℃; for 24h; Inert atmosphere; Sealed tube; Stage #2: With lithium tert-butoxide In 1,4-dioxane at 20℃; for 0.166667h; Stage #3: N′-(1-(4-cyanophenyl)ethylidene)-4-methylbenzenesulfonohydrazide With palladium diacetate; XPhos In 1,4-dioxane at 100℃; for 2h; Sealed tube; |
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