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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+ |
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CAS No. : | 10252-29-6 | MDL No. : | MFCD00053223 |
Formula : | C14H8Cl2N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ASOXKYGOZZTVHL-UHFFFAOYSA-N |
M.W : | 307.13 | Pubchem ID : | 4246116 |
Synonyms : |
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 77.43 |
TPSA : | 58.86 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) : | -4.82 cm/s |
Log Po/w (iLOGP) : | 2.91 |
Log Po/w (XLOGP3) : | 4.72 |
Log Po/w (WLOGP) : | 4.86 |
Log Po/w (MLOGP) : | 2.84 |
Log Po/w (SILICOS-IT) : | 4.73 |
Consensus Log Po/w : | 4.01 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.9 |
Solubility : | 0.00389 mg/ml ; 0.0000127 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.69 |
Solubility : | 0.000634 mg/ml ; 0.00000206 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -6.13 |
Solubility : | 0.00023 mg/ml ; 0.000000748 mol/l |
Class : | Poorly soluble |
PAINS : | 1.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.19 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405 | UN#: | 3261 |
Hazard Statements: | H314-H290 | 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 |
---|---|---|
84% | With triethylamine; In dichloromethane; at 5 - 20℃; for 6h; | In the installation of a thermometer and dropping funnelThree-necked flaskAzobenzene-4,4'-Dicarbonyl dichloride (25.0 g, 81.4 mmol)andTriethylamine (19.8 g, 195.4 mmol)Add methylene chloride150mL.While keeping the solution in place5 C or less,Was added dropwise to a solution of methylene chloride (100 mL)Was dissolved a solution of 4- (N-tert-butoxycarbonylamino) phenol (34.5 g, 179.1 mmol)So that it is heated to room temperature,Stir for 6 hours.The reaction solution was added to water (250 mL)The organic layer was washed three times with pure water (300 mL).Use anhydrous magnesium sulfate to make organicAfter the layer is dried,The solvent was evaporated under reduced pressure to obtainAzobenzene-4,4'-bis (4- (N-tert-butoxycarbonylamino) phenyl) diphenylFormate(Yield 44.6 g, yield 84%) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | With triethylamine; In dichloromethane; at 5 - 20℃; for 6h; | In a three-necked flask equipped with a thermometer and a dropping funnelAzobenzene-4,4'-dicarboxylic acid dichloride (25.0 g,81.4 mmol) and triethylamine (19.8 g, 195.4 mmol) were added, and 150 mL of dichloromethane was added. The solution was kept at 5 CAnd the mixture was dissolved in methylene chloride (100 mL)4- (N-tert-butoxycarbonylamino) aniline(37.3 g,179.1 mmol) was added, and the mixture was heated to room temperature and stirred for 6 hours. The reaction solution was added to water (250 mL), washed with pure water(300 mL). The organic layer was washed three times. The organic layer was dried over anhydrous magnesium sulfate, and the solvent was distilled off under reduced pressure to obtain the same(Yield 42.9 g, yield 81%) |