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CAS No. : | 1209646-17-2 | MDL No. : | MFCD12923092 |
Formula : | C14H20N4O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ANDWAJHNYJXSJC-UHFFFAOYSA-N |
M.W : | 308.33 | Pubchem ID : | 45789761 |
Synonyms : |
|
Num. heavy atoms : | 22 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.57 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 86.19 |
TPSA : | 95.86 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.64 cm/s |
Log Po/w (iLOGP) : | 2.08 |
Log Po/w (XLOGP3) : | 0.76 |
Log Po/w (WLOGP) : | 0.47 |
Log Po/w (MLOGP) : | 0.11 |
Log Po/w (SILICOS-IT) : | 0.03 |
Consensus Log Po/w : | 0.69 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.1 |
Solubility : | 2.44 mg/ml ; 0.0079 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.35 |
Solubility : | 1.37 mg/ml ; 0.00444 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.69 |
Solubility : | 6.25 mg/ml ; 0.0203 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.01 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
7.90 g | With water; sodium hydroxide In ethanol for 4 h; | To a stirred suspension of I-76 (8.60 g, 26.68 mmol) in ethanol (250 ml) is added 5M NaOH (26.68 ml, 133.39 mmol) at room temperature. The mixture becomes homogenous before a persisting precipitate forms and becomes a solid mass. Water (200 ml) is added and the mixture is stirred for 4 h after which time the reaction appears complete. The light brown sludge is poured into a beaker and treated with water. AcOH is added to reach acidic pH and the product is extracted into DCM (2×). The combined organics are dried over anhydrous MgSO4, filtered and concentrated to give the product as a solid which is suspended in heptanes. The solid is collected via filtration and washed with heptanes to give I-77 (7.90 g); m/z 309.4 [M+H]. |
300 mg | With ethanol; sodium hydroxide In tetrahydrofuran at 60℃; for 2 h; | Methyl 5-(4-(tert-butoxycarbonyl) piperazin- 1 -yl) pyrazine-2-carboxylate (2 g, crude) was added into a solution of EtOH (5 ml), THF (5 ml) and NaOH (2 N, 5 ml). The mixture was stirred at 60° C. for 2 h. When the reaction finished, the pH was adjusted to 1 and it was extracted by EA, concentrated to afford the pink solid. (300 mg, 15percent yield, 2 steps). |
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