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CAS No. : | 4943-67-3 | MDL No. : | MFCD09880090 |
Formula : | C8H8N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WGRRBPXKOSKCJO-UHFFFAOYSA-N |
M.W : | 132.16 | Pubchem ID : | 11629612 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 41.06 |
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) : | -6.06 cm/s |
Log Po/w (iLOGP) : | 1.39 |
Log Po/w (XLOGP3) : | 1.47 |
Log Po/w (WLOGP) : | 1.87 |
Log Po/w (MLOGP) : | 0.91 |
Log Po/w (SILICOS-IT) : | 2.53 |
Consensus Log Po/w : | 1.63 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.25 |
Solubility : | 0.741 mg/ml ; 0.0056 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.68 |
Solubility : | 2.77 mg/ml ; 0.0209 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.26 |
Solubility : | 0.0721 mg/ml ; 0.000546 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.47 |
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 |
---|---|---|
55% | With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate In monoethylene glycol diethyl ether at 120℃; for 1 h; Inert atmosphere; Microwave irradiation | PREPARATION 20 5-Methyl-1 H-pyrrolo[3,2-fe]pyridine The title compound of Preparation 19 (200 mg, 1 .31 mmol), trimethylboroxine (0.20 ml, 1 .44 mmol) and potassium carbonate (540 mg, 3.93 mmol) were suspended in 5 ml 1 ,2-dimethoxyethane in a microwave reactor and the mixture was submitted to three vacuum-argon cycles. [1 , 1 '-Bis(diphenylphosphino)ferrocene]dichloropalladium (I I), complex with dichloromethane (53 mg, 0.07 mmol) was added and the resulting mixture was submitted to three further vacuum-argon cycles. The reaction was stirred at 120 °C for 1 h under microwave irradiation. The reaction was allowed to cool, diluted with ethyl acetate and water and filtered through Celite® eluting with more ethyl acetate and water. The organic extract was washed with brine, dried over anhydrous magnesium sulphate, filtered and evaporated under reduced pressure. The resulting residue was purified using the Isolera Purification System (methanol-dichloromethane gradient, 0: 100 rising to 5:95) to give 95 mg (0.72 mmol, 55percent) of the title compound as an oil. Purity 96percent. 1 H N MR (300 MHz, CHLOROFORM-d) δ ppm 8.44 (br. s., 1 H), 7.60 (d, J=8.24 Hz, 1 H), 7.41 (t, J=3.02 Hz, 1 H), 7.01 (d, J=8.24 Hz, 1 H), 6.69 (br. s., 1 H), 2.67 (s, 3 H). UPLC/MS (3 min) retention time 0.45 min. LRMS: m/z 133 (M+1 ). |
55% | With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate In 1,2-dimethoxyethane at 120℃; for 1 h; Microwave irradiation; Inert atmosphere | The title compound of Preparation 19 (200 mg, 1.31 mmol), trimethylboroxine (0.20 ml, 1.44 mmol) and potassium carbonate (540 mg, 3.93 mmol) were suspended in 5 ml 1,2-dimethoxyethane in a microwave reactor and the mixture was submitted to three vacuum-argon cycles. [1,1'-Bis(diphenylphosphino)ferrocene]dichloropalladium (II), complex with dichloromethane (53 mg, 0.07 mmol) was added and the resulting mixture was submitted to three further vacuum-argon cycles. The reaction was stirred at 120 ºC for 1h under microwave irradiation. The reaction was allowed to cool, diluted with ethyl acetate and water and filtered through Celite® eluting with more ethyl acetate and water. The organic extract was washed with brine, dried over anhydrous magnesium sulphate, filtered and evaporated under reduced pressure. The resulting residue was purified using the Isolera Purification System ( methanol-dichloromethane gradient, 0:100 rising to 5:95) to give 95 mg (0.72 mmol, 55percent) of the title compound as an oil. Purity 96percent. [0288] 1H NMR (300 MHz, CHLOROFORM-d) δ ppm 8.44 (br. s., 1 H), 7.60 (d, J=8.24 Hz, 1 H), 7.41 (t, J=3.02 Hz, 1 H), 7.01 (d, J=8.24 Hz, 1 H), 6.69 (br. s., 1 H), 2.67 (s, 3 H). [0289] UPLC/MS (3 min) retention time 0.45 min. [0290] LRMS: m/z 133 (M+1). |
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