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CAS No. : | 192642-85-6 | MDL No. : | MFCD09999983 |
Formula : | C7H6BrNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ATKULCGQSLCGEK-UHFFFAOYSA-N |
M.W : | 216.03 | Pubchem ID : | 46238459 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 43.48 |
TPSA : | 50.19 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) : | -6.88 cm/s |
Log Po/w (iLOGP) : | 1.3 |
Log Po/w (XLOGP3) : | 1.04 |
Log Po/w (WLOGP) : | 1.47 |
Log Po/w (MLOGP) : | 0.82 |
Log Po/w (SILICOS-IT) : | 1.72 |
Consensus Log Po/w : | 1.27 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.11 |
Solubility : | 1.69 mg/ml ; 0.00783 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.68 |
Solubility : | 4.47 mg/ml ; 0.0207 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.66 |
Solubility : | 0.469 mg/ml ; 0.00217 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.65 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302+H312+H332-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 |
---|---|---|
80% | Stage #1: With water; sodium hydroxide In methanol at 20℃; for 3 h; Stage #2: With hydrogenchloride In water |
Example 40 5-(Bromo-pyridin-2-yl)-acetic acidTo a solution of 2-(5-Bromo-pyridin-2-yl)-malonic acid diethyl ester (16.6 g, 52.5 mmol) in MeOH (200 mL) was added aq. NaOH (2N, 105 mL, 210 mmol). The solution was stirred at room temperature for 3 h, then concentrated in vacuo. The residue was dissolved in water and neutralized with 2N HCl to pH 3-4. Then the solid was filtered and washed with water, ether, dried to give a white solid product without further purification (9.0 g, 80percent). MS: calc'd 215 (MH+), exp 215 (MH+). |
70% | With sodium hydroxide In methanol; water at 20℃; for 3 h; | To a solution of diethyl 2-(5-bromopyridin-2-yl)malonate 166 (2.1 g, 6.6 mmol) in MeOH (30 mL) was added 2 M NaOH aqueous solution (14 mL, 28 mmol). The resulting mixture was stirred at room temperature for 3 hours. The solution was concentrated under reduced pressure and the residue was dissolved in water (20 mL). The pH of the solution was adjusted to 3-4 by addition of 6 M HCI. The white precipitate formed was collected by filtration, washed with water and dried at 50 °C to give the title compound as a white solid (1 .0 g, 70percent). LCMS-C: RT 0.78 min; m/z 216.0 [M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | at 0 - 20℃; for 3 h; | Example 41 ; (5-Bromo-pyridin-2-yl)-acetic acid methyl esterTo a solution of 5-(Bromo-pyridin-2-yl)-acetic acid (9 g, 41.7 mmol) in MeOH (80 mL), SOCl2 (10 g, 83.4 mmol) was added at 0 degrees Celsius, then the mixture stirred at room temperature for 3 h. After cooling, the solution was evaporated to dryness under reduced pressure, then EtOAc was added and the mixture was washed with aq. NaHCO3, the organic layer was dried with MgSO4, and evaporated to give the compound as an oil (8.6 g, 90percent). MS: calc'd 229 (MH+), exp 229 (MH+). |
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