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CAS No. : | 52311-48-5 | MDL No. : | MFCD21603864 |
Formula : | C7H7BrClNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LQKMQYWWXDYKCI-UHFFFAOYSA-N |
M.W : | 236.49 | Pubchem ID : | 70700877 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.29 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 48.25 |
TPSA : | 22.12 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) : | -5.73 cm/s |
Log Po/w (iLOGP) : | 2.45 |
Log Po/w (XLOGP3) : | 2.84 |
Log Po/w (WLOGP) : | 2.9 |
Log Po/w (MLOGP) : | 1.83 |
Log Po/w (SILICOS-IT) : | 2.97 |
Consensus Log Po/w : | 2.6 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.37 |
Solubility : | 0.102 mg/ml ; 0.000429 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.96 |
Solubility : | 0.258 mg/ml ; 0.00109 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.03 |
Solubility : | 0.022 mg/ml ; 0.0000929 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.84 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H317-H319 | 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 5 steps 1: potassium hydroxide; 18-crown-6 ether / toluene / 2 h / 120 °C 2: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate / 1,4-dioxane; water / 2 h / Inert atmosphere; Reflux 3: lithium hydroxide monohydrate; water / tetrahydrofuran / 10 h / 60 °C 4: pyridine; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide / 1 h / 25 °C 5: trifluoroacetic acid / dichloromethane / 2 h / 25 °C | ||
Multi-step reaction with 5 steps 1: potassium hydroxide; 18-crown-6 ether / toluene / 2 h / 120 °C 2: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate / water; 1,4-dioxane / 2 h / Inert atmosphere; Reflux 3: lithium hydroxide monohydrate; water / 60 °C 4: pyridine; propylphosphonic anhydride / 1 h / 25 °C 5: trifluoroacetic acid / dichloromethane / 2 h / 25 °C | ||
Multi-step reaction with 5 steps 1: 18-crown-6 ether; potassium hydroxide / toluene / 2 h / 120 °C 2: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate / 1,4-dioxane; water / 2 h / Inert atmosphere; Reflux 3: water; lithium hydroxide monohydrate / tetrahydrofuran / 10 h / 60 °C 4: pyridine; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide / 1 h / 25 °C 5: trifluoroacetic acid / dichloromethane / 2 h / 25 °C |
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