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CAS No. : | 866319-00-8 | MDL No. : | MFCD06659678 |
Formula : | C7H5FN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BALBNSFYMXBWNM-UHFFFAOYSA-N |
M.W : | 136.13 | Pubchem ID : | 20784462 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 36.05 |
TPSA : | 28.68 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) : | -6.13 cm/s |
Log Po/w (iLOGP) : | 1.43 |
Log Po/w (XLOGP3) : | 1.41 |
Log Po/w (WLOGP) : | 2.12 |
Log Po/w (MLOGP) : | 1.42 |
Log Po/w (SILICOS-IT) : | 2.5 |
Consensus Log Po/w : | 1.77 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.24 |
Solubility : | 0.786 mg/ml ; 0.00578 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.62 |
Solubility : | 3.29 mg/ml ; 0.0242 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.16 |
Solubility : | 0.0944 mg/ml ; 0.000693 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.55 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H319 | 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 |
---|---|---|
92% | With 1,4-diaza-bicyclo[2.2.2]octane; tri-tert-butyl phosphine; tetrabutylammomium bromide; bis(dibenzylideneacetone)-palladium(0) In hexane; dimethyl sulfoxide; ethyl acetate at 20 - 76.5℃; for 6 h; Inert atmosphere; Sealed tube | To a 500 mL pressure flask purged with nitrogen was charged 3-bromo-5-fluoropyridin-2-amine (Compound 2a) (20 g, 104.7 mmol, 1 equiv), DABCO (17.6 g, 157.0 mmol, 1.5 equiv), and tetrabutylammonium bromide (3.38 g, 10.5 mmol, 0.1 equiv). The flask was charged with dimethyl sulfoxide (anhydrous, 40 mL) and ethyl acetate (anhydrous, 120 mL) and the resulting mixture was sparged with nitrogen for 30 min. Bis(dibenzylideneacetone) palladium (0) (3.01 g, 5.24 mmol, 0.05 equiv), a 10percent w/wsolution of tri-tert-butylphosphine in hexane (21.2 g, 10.47 mmol, 0.1 equiv) and acetaldehyde (5.08 g, 115.2 mmol, 1.1 equiv) were charged and the flask was sealed. The mixture was stirred for 1 h at room temperature then heated on an oil bath at 76.5 °C for 5 h. The batch was cooled and sampled for HPLC analysis. After complete conversion to Compound 3b was observed (typically 100percent conversion after 5 h), the batch was quenched with water (40 mL). The aqueous phase was back extracted with ethyl acetate (40mL) and the combined organics were filtered through a celite pad to remove fine solids. The celite was rinsed with ethyl acetate (40 mL) and the resulting solution of crude product was charged with 5percent Na2C03 (60 mL) and sparged with nitrogen for 30 min while mixing. The resulting organic phase was washed with water (60 mL) and concentrated at |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
3.2 g | With potassium <i>tert</i>-butylate In 1-methyl-pyrrolidin-2-one at 130℃; for 12 h; | A mixture of 5-fluoro-3-(2-trimethylsilylethynyl)pyridin-2-amine (6.40 g, 30.72 mmol, 1.00 eq) and t-buOK (5.72 g, 51.00 mmol, 1.66 eq) in NMP (60.00 mL) was stirred at 130 C for 12 h. The reaction mixture was diluted with water 200 mL and extracted with ethyl acetate (100 mL*3). The combined organic layers were washed with brine (300 mL*2), dried over Na2SO4, filtered and concentrated under reduced pressure to give a residue. The residue was purified by column chromatography (SiO2, Petroleum ether/ethyl acetate=10:1 to 5:1) to afford the title compound (3.20 g, 23.04 mmol, 74.99percent yield, 98percent purity) as a yellow solid. |
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