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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. : | 1229194-11-9 | MDL No. : | MFCD28400751 |
Formula : | C31H40ClN7O8S2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PSMMNJNZVZZNOI-SJILXJHISA-N |
M.W : | 738.27 | Pubchem ID : | 25022378 |
Synonyms : |
DU-176b monohydrate;DU-176b
|
Num. heavy atoms : | 49 |
Num. arom. heavy atoms : | 17 |
Fraction Csp3 : | 0.42 |
Num. rotatable bonds : | 11 |
Num. H-bond acceptors : | 11.0 |
Num. H-bond donors : | 5.0 |
Molar Refractivity : | 187.55 |
TPSA : | 236.85 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -11.02 cm/s |
Log Po/w (iLOGP) : | 4.28 |
Log Po/w (XLOGP3) : | -0.3 |
Log Po/w (WLOGP) : | 2.82 |
Log Po/w (MLOGP) : | -0.24 |
Log Po/w (SILICOS-IT) : | 1.93 |
Consensus Log Po/w : | 1.7 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 2.0 |
Egan : | 1.0 |
Muegge : | 3.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | -3.76 |
Solubility : | 0.129 mg/ml ; 0.000174 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.21 |
Solubility : | 0.0451 mg/ml ; 0.0000611 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.41 |
Solubility : | 0.00287 mg/ml ; 0.00000389 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 5.93 |
Signal Word: | Danger | Class: | 9 |
Precautionary Statements: | P260-P264-P273-P301+P312-P305+P351+P338-P314 | UN#: | 3077 |
Hazard Statements: | H302-H319-H372-H410 | 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 |
---|---|---|
97.2% | In ethanol; lithium hydroxide monohydrate at 70℃; for 2h; | 4 <Example 4> Preparation of N1-(5-chloropyridin-2-yl)-N2-((1S,2R,4S)-4-(dimethylcarbamoyl)-2-(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamido)cyclohexyl)oxalamide tosylate monohydrate 12 g (0.022 mol) of the compound of Example 3 was put into the reactor, 72 mL of ethyl alcohol and 24 mL of purified water were put into the reactor, 4.4 g (0.023 mol) of p-toluenesulfonic acid monohydrate was added, and the reaction solution was heated to 70° C. It heated up and stirred for 2 hours.The reaction solution was cooled to 20 °C, stirred for 1 hour, filtered, and dried under reduced pressure to obtain 15.5 g (0.021 mol, yield 97.2%) of the title compound. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: dichloro sulfoxide / dichloromethane / 4 h / 10 °C 1.2: 6 h / 20 °C 2.1: triphenylphosphine; diethylazodicarboxylate / tetrahydrofuran / 14 h / 10 - 45 °C 3.1: hydrazine / methanol / 6 h / 30 - 65 °C 4.1: triethylamine / acetonitrile / 10 h / 20 - 60 °C 5.1: ethanol; lithium hydroxide monohydrate / 2 h / 70 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: triphenylphosphine; diethylazodicarboxylate / tetrahydrofuran / 14 h / 10 - 45 °C 2: hydrazine / methanol / 6 h / 30 - 65 °C 3: triethylamine / acetonitrile / 10 h / 20 - 60 °C 4: ethanol; lithium hydroxide monohydrate / 2 h / 70 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: hydrazine / methanol / 6 h / 30 - 65 °C 2: triethylamine / acetonitrile / 10 h / 20 - 60 °C 3: ethanol; lithium hydroxide monohydrate / 2 h / 70 °C |