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CAS No. : | 201849-16-3 | MDL No. : | MFCD00142591 |
Formula : | C6H2BrClFI | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IKJUIUCZEXVZMB-UHFFFAOYSA-N |
M.W : | 335.34 | Pubchem ID : | 44557939 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 51.83 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.51 cm/s |
Log Po/w (iLOGP) : | 2.48 |
Log Po/w (XLOGP3) : | 3.99 |
Log Po/w (WLOGP) : | 4.27 |
Log Po/w (MLOGP) : | 4.93 |
Log Po/w (SILICOS-IT) : | 4.56 |
Consensus Log Po/w : | 4.05 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.88 |
Solubility : | 0.00445 mg/ml ; 0.0000133 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -3.69 |
Solubility : | 0.0682 mg/ml ; 0.000203 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.07 |
Solubility : | 0.00289 mg/ml ; 0.00000861 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.46 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
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 |
---|---|---|
Multi-step reaction with 3 steps 1: potassium carbonate; tetrakis(triphenylphosphine) palladium(0) / water; tetrahydrofuran / 12 h / 65 °C 2: boron tribromide / dichloromethane / 13 h / 0 - 20 °C 3: potassium carbonate / N,N-dimethyl-formamide / 12 h / 100 °C | ||
Multi-step reaction with 3 steps 1: tetrakis(triphenylphosphine) palladium(0); potassium carbonate / 1,4-dioxane; water / 24 h / Reflux 2: boron tribromide / dichloromethane / 1 h / Reflux 3: potassium carbonate / N,N-dimethyl-formamide / 4 h / Reflux | ||
Multi-step reaction with 3 steps 1: tetrakis(triphenylphosphine) palladium(0); potassium carbonate / 1,4-dioxane; water / 24 h / Reflux 2: boron tribromide / dichloromethane / 1 h 3: potassium carbonate / N,N-dimethyl-formamide / 4 h / Reflux |
Multi-step reaction with 3 steps 1: potassium carbonate; tetrakis(triphenylphosphine) palladium(0) / 1,4-dioxane; water / 12 h / 90 °C 2: pyridine hydrochloride / 24 h / 200 °C 3: potassium carbonate / 1-methyl-pyrrolidin-2-one / 12 h / 180 °C |
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