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CAS No. : | 267651-23-0 | MDL No. : | MFCD22573042 |
Formula : | C9H9BrO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IBHCVANJIBGASI-UHFFFAOYSA-N |
M.W : | 229.07 | Pubchem ID : | 59544891 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 50.83 |
TPSA : | 26.3 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) : | -6.09 cm/s |
Log Po/w (iLOGP) : | 2.03 |
Log Po/w (XLOGP3) : | 2.27 |
Log Po/w (WLOGP) : | 2.66 |
Log Po/w (MLOGP) : | 2.16 |
Log Po/w (SILICOS-IT) : | 2.84 |
Consensus Log Po/w : | 2.39 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.93 |
Solubility : | 0.27 mg/ml ; 0.00118 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.46 |
Solubility : | 0.796 mg/ml ; 0.00347 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.72 |
Solubility : | 0.0436 mg/ml ; 0.000191 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.48 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
76% | With [RuCl2(PPh3)2(2-PyCH21,3,5-triaza-7-phosphadamantane)].Br; potassium hydroxide In water for 48 h; Schlenk technique; Reflux; Inert atmosphere | General procedure: Ruthenium complex 2 (5 molpercent), KOH (15 molpercent), alcohol (5 mmol) and H2O (1.0 mL) wereplaced in Schlenk tube. The reaction mixture was stirred under reflux for 48 h. After completion of thereaction, the product was extracted with dichloromethane. Then all DCM were evaporated under vacuo,the product ketones and aldehydes were isolated from crude mixture by column chromatography usinghexane/EtOAc as eluent. The formation of products was confirmed by comparing the 1H-NMR datawith literature reports. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | at 0℃; for 3 h; | Step 2. 3-Bromo-2,N-dimethoxy-N-methyl-benzamide (Preparation 6a- 1 , 1.92 g, 7.0 mmol) was dissolved in tetrahydrofuran (6 mL). To this solution was added methylmagnesium bromide (3M in diethyl ether, 4.67 mL, 14.0 mmol) at 0 °C and the mixture stirred for 3 h. The reaction was quenched with saturated aqueous ammonium chloride (10 mL) and extracted with ethyl acetate (2 x 15 mL). The combined organic layers were washed with water (10 mL) and brine (10 mL), dried over sodium sulfate and evaporated to give the title compound (1.5 g, 6.55 mmol, 93percent) as a light brown powder. LCMS: 96percent, Rt 1.506, ESMS m/z no ionization. |
93% | at 0℃; for 3 h; | Step 2. 3-Bromo-2,N-dimethoxy-N-methyl-benzamide (Preparation 6a-1, 1.92 g, 7.0 mmol) was dissolved in tetrahydrofuran (6 mL). To this solution was added methylmagnesium bromide (3M in diethyl ether, 4.67 mL, 14.0 mmol) at 0 °C and the mixture stirred for 3 h. The reaction was quenched with saturated aqueous ammonium chloride (10 mL) and extracted with ethyl acetate (2 x 15 mL). The combined organic layers were washed with water (10 mL) and brine (10 mL), dried over sodium sulfate and evaporated to give the title compound (1.5 g, 6.55 mmol, 93percent) as a light brown powder. LCMS: 96percent, Rt 1.506, ESMS m/z no ionization. |
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