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CAS No. : | 84725-13-3 | MDL No. : | MFCD11044271 |
Formula : | C7H5BrN2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XSDIDMLVJLNNNV-UHFFFAOYSA-N |
M.W : | 213.03 | Pubchem ID : | 12891104 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 44.44 |
TPSA : | 56.65 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) : | -6.95 cm/s |
Log Po/w (iLOGP) : | 1.41 |
Log Po/w (XLOGP3) : | 0.92 |
Log Po/w (WLOGP) : | 1.32 |
Log Po/w (MLOGP) : | 0.74 |
Log Po/w (SILICOS-IT) : | 2.58 |
Consensus Log Po/w : | 1.39 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.14 |
Solubility : | 1.53 mg/ml ; 0.00718 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.7 |
Solubility : | 4.29 mg/ml ; 0.0202 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.27 |
Solubility : | 0.116 mg/ml ; 0.000543 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.96 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-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 |
---|---|---|
97% | at 110℃; | (0911) [00324] 5-bromo-6-methyl-2-oxo-l ,2-dihydropyridine-3-carbonitrile (2.00 g, 9,39 mmol) was dissolved in phosphoryl trichloride (1.5 ml, 16, 1 mmol) at RT, Phosphorous pentachlonde (1.96 g, 9.39 mmol) was then added and the resulting mixture was heated to 110 °C overnight. The reaction mixture was cooled to RT and concentrated in vacuo. The crude product was purified by (0912) 126 (0913) 144628010 vl FCC during with 5 - 25percent EtOAc in hexanes to afford 5-bromo-2-chloro-6-methylnicotinoriitrile as a light yellow solid (2.1 g, 97percent). NMR (300 MHz, DMSO-ifc) δ ppm 8,80 (s, 1H), 2.63 (s, 3H), |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66% | at 80℃; | 5-Bromo-2-hydroxy-6-methylnicotinonitrile (14 g, 58.65 mmol) in phosphoryl trichloride (101.4 g, 661.2 mmol) was stirred at 80° C. overnight. The phosphoryl trichloride was concentrated. Sat. NaHCO3 solution (1000 mL) was added dropwise to the residue to adjust the pH to 7-8. The aqueous phase was extracted with ethyl acetate (500 mL*3). The organic phase was dried (MgSO4), filtered, and the filtrate was concentrated to afford the product as a black solid (9 g, 66percent yield). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71.7% | With bis-triphenylphosphine-palladium(II) chloride; potassium carbonate In toluene at 90 - 100℃; for 24 h; Inert atmosphere | 13.3 g of compound iii (0.062 mol), 12.1 g of compound vi (0.075 mol), 4.5 g of bis(triphenylphosphine)palladium(II) chloride (0.006 mol), 1.0 mol/L potassium carbonate solution 64ml in argon under the protection of added to 133ml toluene, heated to 90 ~ 100 , incubation reaction 24h. The reaction mixture was poured into 200 ml of purified water, extracted with 70 ml of ethyl acetate three times, twice with 100 ml of saturated brine, dried over anhydrous magnesium sulfate and concentrated under reduced pressure to give a pale gray solid which was beaten with petroleum ether for 1 hour to give an off-white solid, i.e., Oprinon (compound ii), and weighed 11.2 g in a yield of 71.7percent. |
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