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CAS No. : | 93035-02-0 | MDL No. : | MFCD13193279 |
Formula : | C6H9N3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RFYCVSAKGBHBFO-UHFFFAOYSA-N |
M.W : | 123.16 | Pubchem ID : | 18704782 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 36.21 |
TPSA : | 51.8 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) : | -6.23 cm/s |
Log Po/w (iLOGP) : | 1.15 |
Log Po/w (XLOGP3) : | 1.15 |
Log Po/w (WLOGP) : | 0.63 |
Log Po/w (MLOGP) : | -0.34 |
Log Po/w (SILICOS-IT) : | 0.93 |
Consensus Log Po/w : | 0.7 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.76 |
Solubility : | 2.16 mg/ml ; 0.0176 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.83 |
Solubility : | 1.81 mg/ml ; 0.0147 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.04 |
Solubility : | 1.12 mg/ml ; 0.00912 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.92 |
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 |
---|---|---|
(iv) Using an analogous procedure to that described in Example 11, part (ii), but using a proportionate amount of 2-chloro-3-ethylpyrazine, there was thus obtained 2-amino-3-ethylpyrazine; 1 H NMR (d6 -DMSO): 1.17 (t, 3H), 2.59 (q, 2H), 6.10 (s,2H), 7.64 (d, 1H), 7.74 (d, 1H); mass spectrum (+ve CI): 124 (M+H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate; In tetrahydrofuran; N,N-dimethyl-formamide; at 20 - 90℃; for 1.0h;Inert atmosphere; Sealed tube; | [0665] A 3-necked 250 mL round-bottomed flask was charged with cesium carbonate (22.64 g, 69.5 mmol), 2-amino-3-chloropyrazine (3 g, 23.16 mmol, Synchem Inc., Elk Grove Village, IL), and {1,1'-bis(diphenylphosphino)ferrocene} dichloropalladium(II) (1.69 g, 2.32 mmol, Strem Chemicals, Newburyport, MA). A reflux condenser was attached, and the apparatus was sealed. The vessel was evacuated and backfilled with nitrogen. DMF (66.2 mL) was added, followed by triethylborane (1.0 M in THF; 42 mL, 42 mmol; Sigma-Aldrich Corporation, St. Louis, MO, USA). The reaction was then stirred in a pre-heated 90 C oil bath for 1 h. The reaction mixture was cooled to rt, water was added, and the resulting mixture was extracted with DCM (2). The combined extracts were dried over MgSO4 and concentrated in vacuo. The crude residue was taken up in MeOH and loaded onto a column composed of Si- propylsulfonic acid (Silicyle). The column was flushed with 4 column volumes of MeOH before eluting the title compound with 4 column volumes of 2M ammonia in MeOH. The filtrate was concentrated in vacuo, and the residue was purified by silica gel chromatography (eluent: 0-20% 2 M NH3 in MeOH/DCM) to provide 3-ethylpyrazin-2-amine (Intermediate I- 19, 2.34 g, 19.0 mmol, 82 % yield) as a brown oil. 1H NMR (400 MHz, DMSO-d6) d ppm 7.75 (d, J=2.70 Hz, 1H) 7.65 (d, J=2.70 Hz, 1H) 6.13 (br s, 2 H) 2.60 (q, J=7.39 Hz, 2 H) 1.17 (t, J=7.46 Hz, 3 H). |
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