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CAS No. : | 562080-91-5 | MDL No. : | MFCD02673646 |
Formula : | C8H7BrINO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CKKIHKFIJOFIHZ-UHFFFAOYSA-N |
M.W : | 339.96 | Pubchem ID : | 4339008 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 61.17 |
TPSA : | 29.1 Ų |
GI absorption : | High |
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) : | -6.73 cm/s |
Log Po/w (iLOGP) : | 2.41 |
Log Po/w (XLOGP3) : | 2.32 |
Log Po/w (WLOGP) : | 2.82 |
Log Po/w (MLOGP) : | 3.12 |
Log Po/w (SILICOS-IT) : | 3.02 |
Consensus Log Po/w : | 2.74 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.65 |
Solubility : | 0.0766 mg/ml ; 0.000225 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.57 |
Solubility : | 0.916 mg/ml ; 0.00269 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.55 |
Solubility : | 0.00949 mg/ml ; 0.0000279 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.75 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 | UN#: | |
Hazard Statements: | H315-H319 | 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 |
---|---|---|
29.5% | Stage #1: With copper(l) iodide; sodiumsulfide nonahydrate In N,N-dimethyl-formamide at 80℃; for 8 h; Stage #2: With hydrogenchloride In water; N,N-dimethyl-formamide at 80℃; for 12 h; |
Compound 10 (678 mg, 2.00 mmol)Was dissolved in dimethylformamide (4.00 mL)Sodium sulfide nonahydrate (721 mg, 6.00 mmol),Copper (I) iodide (38.0 mg, 0.200 mmol) was added,And the mixture was stirred at 80 ° C. for 8 hours.After returning to room temperature,Concentrated hydrochloric acid (1.6 mL) was added,And the mixture was further stirred at 80 ° C. for 12 hours.Saturated aqueous sodium hydrogen carbonate solution (20 mL) was added,And extracted with ethyl acetate (50 mL × 2).The organic layer was washed with saturated brine,After dehydration with anhydrous magnesium sulfate,The solvent was distilled off under reduced pressure,The residue was subjected to silica gel column chromatography using ethyl acetate / hexane (1/4 (volume ratio)) as an elution solvent,Compound 11 was obtained in a yield of 134 mg (29.5percent). |
29.5% | With copper(l) iodide; sodiumsulfide nonahydrate In N,N-dimethyl-formamide at 80℃; for 12 h; | Compound 1 (678 mg, 2.00 mmol) synthesized by the method shown in Example 1-1 was dissolved in dimethylformamide (4.00 mL)Sodium sulfide nonahydrate (721 mg, 6.00 mmol),Copper (I) iodide (38.0 mg, 0.200 mmol) was added,And the mixture was stirred at 80 ° C. for 8 hours.The temperature was returned to room temperature, concentrated hydrochloric acid (1.6 mL) was added,And the mixture was further stirred at 80 ° C. for 12 hours.Saturated aqueous sodium hydrogen carbonate solution (20 mL) was added and extracted with ethyl acetate (50 mL × 2).The organic layer was washed with saturated brine,After dehydration with anhydrous magnesium sulfate, the solvent was distilled off under reduced pressure,The residue was subjected to silica gel column chromatography using ethyl acetate / hexane (1/4, volume ratio) as an elution solvent,Compound 2 was obtained in a yield of 134 mg (yield 29.5percent). |
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