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CAS No. : | 14222-98-1 | MDL No. : | MFCD18429922 |
Formula : | C9H3Cl3O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QSRPHYKMIOOUIK-UHFFFAOYSA-N |
M.W : | 265.48 | Pubchem ID : | 44225672 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 57.63 |
TPSA : | 51.21 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.36 cm/s |
Log Po/w (iLOGP) : | 0.63 |
Log Po/w (XLOGP3) : | 2.19 |
Log Po/w (WLOGP) : | 3.08 |
Log Po/w (MLOGP) : | 1.8 |
Log Po/w (SILICOS-IT) : | 4.28 |
Consensus Log Po/w : | 2.4 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.96 |
Solubility : | 0.289 mg/ml ; 0.00109 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.9 |
Solubility : | 0.335 mg/ml ; 0.00126 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.09 |
Solubility : | 0.0214 mg/ml ; 0.0000807 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.4 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | |
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 |
---|---|---|
With hydroxylamine hydrochloride; sodium acetate In ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | With sulfuric acid; iron(II) sulfate at 125℃; for 5h; | |
70% | With ferrous(II) sulfate heptahydrate; sulfuric acid at 125℃; for 18h; | |
63% | With sulfuric acid; sulfur trioxide at 40℃; for 1h; |
With sulfuric acid; iron(II) sulfate at 125℃; | ||
1.01 g | With sulfuric acid; iron(II) sulfate at 125℃; for 6h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Rk. mit NH2OH*HCl; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1,3,5-Tris-dichlormethyl-2,4,6-trichlorbenzol, konz.H2SO4; | ||
entspr. Dichlormethyl-Der., H2SO4, 145grad; | ||
α,α,α',α',α'',α''-Nonachlormesitylen mit 1.)SO3, 2.)H2O; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: Cl2 / CCl4 / 12 h / Heating; Irradiation 2: FeSO4, H2SO4 / 125 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: Cl2 / CCl4 / 12 h / 15 - 20 °C 2: Cl2 / CCl4 / 12 h / Heating; Irradiation 3: FeSO4, H2SO4 / 125 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | With triethylamine for 5h; Inert atmosphere; Reflux; | |
78% | With triethylamine at 0℃; for 5h; Inert atmosphere; Reflux; | |
74% | With triethylamine at 0 - 90℃; for 6h; Inert atmosphere; |
With triethylamine for 4h; Reflux; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sulfuric acid; iron(II) sulfate at 125℃; for 5h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: aluminum (III) chloride / 72 h / 125 °C 2: sulfuric acid; iron(II) sulfate / 6 h / 125 °C | ||
Multi-step reaction with 2 steps 1: aluminum (III) chloride / 72 h / 125 °C / Autoclave 2: sulfuric acid; sulfur trioxide / 1 h / 40 °C | ||
Multi-step reaction with 2 steps 1: aluminum (III) chloride / 67 h / Sealed tube; Heating 2: sulfuric acid; ferrous(II) sulfate heptahydrate / 18 h / 125 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84.3% | With triethylamine In N,N-dimethyl-formamide at 35℃; for 8h; | 1-12 Example 1 0.37 g (1.4 mmol) was added to a 100 mL three-necked flask.2,4,6-trichloro-1,3,5-triformaldehyde benzene and 0.32 g (2.1 mmol)1,4-disulfo-2,5-diol,Add N,N-dimethylformamide (DMF)Stirring to dissolve the raw materials,Then added 1.16 mL (8.4 mmol) of triethylamine;Oil bath heating,Keep the temperature at 35 ° C,After 8 hours of reaction,Cool naturally to room temperature,Add a certain amount of ice water to it and centrifuge it;The product was washed successively with distilled water and tetrahydrofuran, and the obtained product was dried under vacuum at 60 ° C to give a product. |
73% | With triethylamine In N,N-dimethyl-formamide at 35℃; for 8h; |