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CAS No. : | 54126-45-3 | MDL No. : | MFCD12827499 |
Formula : | C6H8ClN3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OYOQJUBQXIJGFR-UHFFFAOYSA-N |
M.W : | 157.60 | Pubchem ID : | 20483427 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 41.25 |
TPSA : | 29.02 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) : | -6.41 cm/s |
Log Po/w (iLOGP) : | 1.7 |
Log Po/w (XLOGP3) : | 1.2 |
Log Po/w (WLOGP) : | 1.2 |
Log Po/w (MLOGP) : | 0.28 |
Log Po/w (SILICOS-IT) : | 1.05 |
Consensus Log Po/w : | 1.09 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.95 |
Solubility : | 1.76 mg/ml ; 0.0112 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.41 |
Solubility : | 6.19 mg/ml ; 0.0393 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.37 |
Solubility : | 0.679 mg/ml ; 0.00431 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.27 |
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 |
---|---|---|
(2a) 74 g of 2,3-dichloro-pyrazine are added dropwise over the course of 15 minutes, whilst stirring, to 350 ml of a 40% strength aqueous solution of dimethylamine. Whilst doing so, the reaction temperature is kept at 30 C. by cooling. When the exothermic reaction has subsided the mixture is stirred for a further 15 hours at room temperature. The reaction mixture is then extracted by shaking with ether. The ether extracts are washed with water until neutral, dried over sodium sulphate and evaporated in a waterpump vacuum. The residue is distilled in a waterpump vacuum. 2-Chloro-3-dimethylamino-pyrazine, boiling point 100-102 C./10 mm Hg, is thus obtained. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In N,N,N,N,N,N-hexamethylphosphoric triamide; (2S)-N-methyl-1-phenylpropan-2-amine hydrate; | (2b) 47 g of <strong>[54126-45-3]2-chloro-3-dimethylamino-pyrazine</strong> and 35 g of allyl alcohol are dissolved in 300 ml of hexamethylphosphoric acid triamide. 14.4 g of sodium hydride are introduced into this solution at 0 C. over the course of 30 minutes. The mixture is then stirred for a further hour at 0 C. and for 15 hours at room temperature. The reaction mixture is then poured into 2 liters of ice water. After excess sodium hydride has been decomposed, the mixture is extracted by shaking with ether. The ether extracts are washed with water until neutral, dried over sodium sulphate and evaporated in a waterpump vacuum. The residue is distilled under reduced pressure. 2-Allyloxy-3-dimethylamino-pyrazine, boiling point 110-115 C./10 mm Hg, is thus obtained. |
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