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. : | 1189106-50-0 | MDL No. : | MFCD12674986 |
Formula : | C10H7BrClN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UPJFHRDSKRYSLG-UHFFFAOYSA-N |
M.W : | 256.53 | Pubchem ID : | 45599380 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 59.42 |
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) : | -5.12 cm/s |
Log Po/w (iLOGP) : | 2.56 |
Log Po/w (XLOGP3) : | 3.87 |
Log Po/w (WLOGP) : | 3.96 |
Log Po/w (MLOGP) : | 3.39 |
Log Po/w (SILICOS-IT) : | 4.2 |
Consensus Log Po/w : | 3.6 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.44 |
Solubility : | 0.00936 mg/ml ; 0.0000365 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -3.84 |
Solubility : | 0.0373 mg/ml ; 0.000145 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.56 |
Solubility : | 0.000707 mg/ml ; 0.00000275 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.59 |
Signal Word: | Danger | Class: | 8,6.1 |
Precautionary Statements: | P280-P301+P310-P305+P351+P338 | UN#: | 2923 |
Hazard Statements: | H301-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 |
---|---|---|
54% | With bis[dichloro(pentamethylcyclopentadienyl)iridium(III)]; silver(I) acetate; silver(I) triflimide In 1,2-dichloro-ethane at 25 - 60℃; for 24h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: diphenylether / 5 h / 205 °C 2: sodium hydroxide / water / 18 h / 100 °C 3: diphenylether / 3 h / Reflux 4: trichlorophosphate / 2 h / Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: sodium hydroxide / water / 18 h / 100 °C 2: diphenylether / 3 h / Reflux 3: trichlorophosphate / 2 h / Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: diphenylether / 3 h / Reflux 2: trichlorophosphate / 2 h / Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82% | With trichlorophosphate for 2h; Reflux; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: sodium hydride / N,N-dimethyl-formamide / 18 h / Inert atmosphere 2: tetrakis(triphenylphosphine) palladium(0); caesium carbonate / 1,4-dioxane / 0.17 h / 130 °C / Microwave irradiation |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | With sodium hydride In N,N-dimethyl-formamide for 18h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: 2.5 h / 100 °C 2: diphenylether / 5 h / 205 °C 3: sodium hydroxide / water / 18 h / 100 °C 4: diphenylether / 3 h / Reflux 5: trichlorophosphate / 2 h / Reflux |
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