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CAS No. : | 1289131-55-0 | MDL No. : | MFCD22576266 |
Formula : | C8H10BrNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VDYQLUMBDMESTQ-UHFFFAOYSA-N |
M.W : | 232.08 g/mol | Pubchem ID : | 71303271 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.38 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 49.13 |
TPSA : | 31.35 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) : | -6.51 cm/s |
Log Po/w (iLOGP) : | 2.29 |
Log Po/w (XLOGP3) : | 1.7 |
Log Po/w (WLOGP) : | 1.87 |
Log Po/w (MLOGP) : | 1.08 |
Log Po/w (SILICOS-IT) : | 2.19 |
Consensus Log Po/w : | 1.83 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.46 |
Solubility : | 0.812 mg/ml ; 0.0035 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.97 |
Solubility : | 2.47 mg/ml ; 0.0106 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.56 |
Solubility : | 0.0636 mg/ml ; 0.000274 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.28 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
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 |
---|---|---|
26% | Stage #1: With sodium hydride In tetrahydrofuran; mineral oil at 20℃; for 0.25 h; Inert atmosphere Stage #2: at 20℃; Inert atmosphere |
2-Methoxyethanol (0.820 mL, 10.39 mmol) was dissolved in THF (30 mL) and sodium hydride (60percent w/w) (0.416 g, 10.39 mmol) was added under nitrogen and left to stir at rt for 15 min. 4-bromo-2- chloropyridine (0.577 mL, 5.20 mmol) was added and the reaction was left stirring at rt overnight. More 2-methoxyethanol (0.410 mL, 5.19 mmol) was dissolved in 1 ,2-DME (10 mL) and sodium hydride (60percent w/w) (0.208 mg, 5.19 mmol) was added. The mixture was stirred under nitrogen at rt for 15 min then added to the reaction which was stirred at rt for 3 days. Water was added (40 mL) and the organic product was extracted with EtOAc and washed with brine, dried through a hydrophobic frit and concentrated in vacuo. The residue was purified by silica gel column chromatography [0-20percent EtOAc in cyclohexane] and fractions containing product were concentrated in vacuo to give the title compound as a colourless liquid (314 mg, 1.353 mmol, 26.0 percent yield). LCMS (2 min, Formic Acid): Rt = 0.93 min, MH+ = 232/234. |
26% | Stage #1: With sodium hydride In tetrahydrofuran at 20℃; Inert atmosphere Stage #2: at 20℃; |
2-Methoxyethanol (0.820 mL, 10.39 mmol) was dissolved in THF (30 mL) and sodium hydride (60 percent w/w) (0.416 g, 10.39 mmol) was added under nitrogen and left to stir at rt for 15 min. 4-bromo-2- chloropyridine (0.577 mL, 5.20 mmol) was added and the reaction was left stirring at rt overnight. Further 2-methoxyethanol (0.410 mL, 5.19 mmol) was dissolved in 1 ,2-DME (10 mL) and sodium hydride (60 percent w/w) (0.208 mg, 5.19 mmol) was added. After 15 min at rt under nitrogen, this was added to the reaction mixture and left stirring at rt for 3 days. Water was added (40 mL) and the organic product was extracted with ethyl acetate. The organic layer was washed with brine, dried through a hydrophobic frit and concentrated in vacuo. The residue was purified by chromatography on silica gel eluting with 0-20 percent ethyl acetate in cyclohexane. Fractions containing product were |
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