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CAS No. : | 1256806-36-6 | MDL No. : | MFCD18257155 |
Formula : | C10H6BrNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ANZOUZGYCRVCPT-UHFFFAOYSA-N |
M.W : | 252.06 | Pubchem ID : | 82572023 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 56.4 |
TPSA : | 50.19 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) : | -5.96 cm/s |
Log Po/w (iLOGP) : | 1.6 |
Log Po/w (XLOGP3) : | 2.65 |
Log Po/w (WLOGP) : | 2.7 |
Log Po/w (MLOGP) : | 0.67 |
Log Po/w (SILICOS-IT) : | 2.47 |
Consensus Log Po/w : | 2.02 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.53 |
Solubility : | 0.0736 mg/ml ; 0.000292 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.36 |
Solubility : | 0.111 mg/ml ; 0.000441 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.93 |
Solubility : | 0.0295 mg/ml ; 0.000117 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.4 |
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 4 steps 1.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; dmap / dichloromethane / 16 h / 20 - 25 °C 1.2: 20 h 2.1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,2-dimethoxyethane; water / 16 h / 110 °C 3.1: osmium(VIII) oxide; sodium periodate / water; <i>tert</i>-butyl alcohol; tetrahydrofuran / 16 h / 0 - 25 °C 4.1: ethanol / 4 h / 60 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; dmap / dichloromethane / 16 h / 20 - 25 °C 1.2: 20 h 2.1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,2-dimethoxyethane; water / 16 h / 110 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; dmap / dichloromethane / 16 h / 20 - 25 °C 1.2: 20 h 2.1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,2-dimethoxyethane; water / 16 h / 110 °C 3.1: osmium(VIII) oxide; sodium periodate / water; <i>tert</i>-butyl alcohol; tetrahydrofuran / 16 h / 0 - 25 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; dmap / dichloromethane / 16 h / 20 - 25 °C 1.2: 20 h 2.1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,2-dimethoxyethane; water / 16 h / 110 °C 3.1: osmium(VIII) oxide; sodium periodate / water; <i>tert</i>-butyl alcohol; tetrahydrofuran / 16 h / 0 - 25 °C 4.1: ethanol / 4 h / 60 °C 5.1: sodium acetate / ethanol / 16 h / 50 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
2.5 g | Stage #1: 4-(trifluoromethoxy)aniline; 6-bromoisoquinoline-1-carboxylic acid With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20 - 25℃; for 16h; Stage #2: 4-(trifluoromethoxy)aniline With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane for 20h; | C-1.1 Step 1 : 6-bromo-N-[4-(trifluoromethoxy)phenyl]isoquinoline-1 -carboxamide To a stirred solution of 6-bromoisoquinoline-1 -carboxylic acid (1.68 g) and 4- (trifluoromethoxy)aniline (1.2 g) in CH2CI2 (20 mL) were added EDCI (1.53 g) and DMAP (0.81 g) and the reaction mixture was stirred at r.t. for 16 h. An additional portion of and 4- (trifluoromethoxy)aniline (0.9 mL) and EDCI (0.2 g) were added and the reaction was stirred for an additional 20 h. The reaction mixture was then quenched with a solution of aq. HCI (1 M) then extracted with CFhCh. The organic phase was dried over MgS04, filtered and concentrated and used without further purification (2.5 g). LC/MS (method 1 ): Rt : 1.47 min; MS: m / z = 410 (M+). |
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