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CAS No. : | 54232-43-8 | MDL No. : | MFCD06655957 |
Formula : | C7H6BrNO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WOXIJGVDMQJTAC-UHFFFAOYSA-N |
M.W : | 232.03 | Pubchem ID : | 7471965 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 45.39 |
TPSA : | 59.42 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.5 cm/s |
Log Po/w (iLOGP) : | 1.43 |
Log Po/w (XLOGP3) : | 1.71 |
Log Po/w (WLOGP) : | 1.55 |
Log Po/w (MLOGP) : | -0.6 |
Log Po/w (SILICOS-IT) : | 1.41 |
Consensus Log Po/w : | 1.1 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.59 |
Solubility : | 0.591 mg/ml ; 0.00255 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.57 |
Solubility : | 0.62 mg/ml ; 0.00267 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.39 |
Solubility : | 0.954 mg/ml ; 0.00411 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.97 |
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 |
---|---|---|
75% | With potassium permanganate In water at 80℃; | [0125] 2-Bromo-3-methoxy-6-methylpyridine (XXXXV) 760 mg (3.76 mmol) was dissolved in 15 ml of water, and to the resulting solution was added potassium permanganate (KMnO4) (1.49 g, 9.40mmol) and the mixture was heated at 80 °C for 3 hrs. After TLC was conducted, pH was adjusted to 4 with 10percent hydrochloric acid (HCl) and filtration was conducted with celite. The filtrate was extracted with 50 ml of ethylacetate (EA). The organic layer was treated with magnesium sulfate (MgSO4) and filtered, and the solution was concentrated to give the title compound as a white solid (665 mg, 2.87 mmol, 75 percent) without purification. 1H NMR (400 MHz, DMSO-d6) δ 13.22 (s, OH), 8.05 (d, J = 8.0 Hz, 1H), 7.60 (d, J = 8.0 Hz, 1H), 4.02 (s, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
61% | at 80℃; for 3 h; | 5-Methoxy-1-oxy-pyridine-2-carboxylic acid (1.2 g, 7 mmol) was added to phosphorus oxybromide (CAN 7789-59-5, 10 g) at 80° C. and stirred for 3 h. The mixture was poured into water (100 mL), extracted with ethyl acetate (3.x.50 mL), dried over anhydrous sodium sulfate, concentrated and purified by column chromatography (silica gel, 60 g, eluting with 10percent methanol in methylene chloride) to give the title compound (1 g, 61percent); MS (EI): m/e=232.0 [M+H]+. |
61% | at 80℃; for 3 h; | 5-Methoxy-l-oxy-pyridine-2-carboxylic acid (1.2 g, 7 mmol) was added to phosphorus oxybromide (CAN 7789-59-5, 10 g) at 80°C and stirred for 3 h. The mixture was poured into water (100 mL), extracted with ethyl acetate (3 x 50 mL), dried over anhydrous sodium sulfate, concentrated and purified by column chromatography (silica gel, 60 g, eluting with 10percent methanol in methylene chloride) to give the title compound (1 g, 61percent); MS (EI): m/e = 232.0 [M+H]+. |
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