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Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
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CAS No. : | 115787-50-3 | MDL No. : | MFCD09833486 |
Formula : | C9H7BrO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LPSGRBXPXIPMPF-UHFFFAOYSA-N |
M.W : | 243.05 g/mol | Pubchem ID : | 10944618 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 51.92 |
TPSA : | 54.37 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) : | -6.81 cm/s |
Log Po/w (iLOGP) : | 1.21 |
Log Po/w (XLOGP3) : | 1.37 |
Log Po/w (WLOGP) : | 1.78 |
Log Po/w (MLOGP) : | 0.92 |
Log Po/w (SILICOS-IT) : | 2.4 |
Consensus Log Po/w : | 1.54 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.35 |
Solubility : | 1.08 mg/ml ; 0.00443 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.11 |
Solubility : | 1.87 mg/ml ; 0.00768 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.98 |
Solubility : | 0.253 mg/ml ; 0.00104 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.72 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501 | UN#: | 3261 |
Hazard Statements: | H302-H314 | Packing Group: | Ⅱ |
GHS Pictogram: |
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* 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 |
---|---|---|
55% | Stage #1: With aluminum (III) chloride In dichloromethane at 10 - 30℃; for 1 h; Stage #2: at 30 - 40℃; for 12 - 15 h; Stage #3: With water In dichloromethane at 0 - 5℃; |
To a suspension of aluminium chloride (4 m/m) in dichloromethane (10 volumes), was added slowly bromoacetyl bromide (1.2 m/m) at 100C and then the temperature was brought to 300C. The reaction mass was stirred at this temperature for an hour and to this was added a solution of 2-hydroxybenzaldehyde (1) in dichloromethane at 300C. The reaction mixture was stirred at 35-400C for 12-15 hours and then quenched in water at 0-50C. The dichloromethane layer was separated and distilled off. To the slurry obtained, roe-heptane was added and stirred for 15 minutes. This slurry was then filtered and the wet cake was washed with n- heptane (2 volumes).The wet cake was dried at 500C to constant weight to obtain intermediate (2a).Yield: 55percent w/wHPLC purity: 97-99percent |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84% | Stage #1: With aluminum (III) chloride In dichloromethane at 50℃; for 0.5 h; Stage #2: at 40℃; for 12 h; |
Anhydrous aluminum trichloride (20 g, 0.15 mol) was added to a 250 mL three-necked flask, and 15 mL of methylene chloride was added dropwise with stirring. The temperature was raised to 50 ° C, 10 mL of a methylene chloride solution of 7 g (0.045 mol) of bromoacetyl chloride was added dropwise and the mixture was stirred for 30 minutes. Salicylaldehyde (3.66 g, 0.03 mol) was dissolved in 10 mL of dichloromethane, dropped into the reaction mixture at 40 ° C. and refluxed for 12 hours. The reaction mixture was slowly poured into 120 g of crushed ice with stirring, the pH was adjusted to 4, and the mixture was stirred for 30 minutes. Then dichloromethane was added. The organic layer was separated and the aqueous layer was washed with dichloromethane (30 mL x 3). The organic phases were combined and the organic phase was washed with distilled water and brine successively, then dried over anhydrous magnesium sulfate, filtered, concentrated and dried in vacuo to give a purple oil. After stirring with 15 mL of dichloromethane, 60 mL of petroleum ether was added at 0 ° C to precipitate a light brown solid which was filtered and dried to give 6.1 g of 5-(bromoacetyl)salicylaldehyde in a yield of 84percent. |
80% | With aluminum (III) chloride In 1,2-dichloro-ethane at 70 - 80℃; for 36 h; | (1) 250mL three-necked flask was added anhydrous aluminum chloride 200g (0.15mol)150 mL dichloroethane,The temperature was raised to 70 ° C,150 mL of a solution of 66.1 g (0.042 mol) of bromoacetyl chloride in dichloroethane was added dropwise,To be dissolved completely,Into the reaction liquid, 150 mL of dichloroethane of 36.6 g (0.03 mol) of salicylaldehyde was dropped at 70 ° C,After the dropwise addition, the temperature was raised to 80 ° C and reacted for 36 hours.The reaction solution was slowly poured into 1.0kg crushed ice with stirring,Add 100mL concentrated hydrochloric acid, the organic layer was separated,The aqueous layer was extracted with 200 mL of dichloroethane, the combined dichloroethane layers,Washed with water (300 mL × 2), washed with saturated brine (300 mL), dried over anhydrous sodium sulfate,Concentrated to give a yellow oil,Crystallization from petroleum ether-methylene chloride, filtration,Dried to give a white solid Intermediate III58g, yield 80percent; |
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