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CAS No. : | 32493-78-0 | MDL No. : | MFCD26743439 |
Formula : | C5H4Cl2N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IMCQXCPTQKOHCY-UHFFFAOYSA-N |
M.W : | 163.01 | Pubchem ID : | 12858134 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 37.02 |
TPSA : | 25.78 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) : | -5.8 cm/s |
Log Po/w (iLOGP) : | 1.8 |
Log Po/w (XLOGP3) : | 2.11 |
Log Po/w (WLOGP) : | 2.09 |
Log Po/w (MLOGP) : | 0.75 |
Log Po/w (SILICOS-IT) : | 2.67 |
Consensus Log Po/w : | 1.88 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.67 |
Solubility : | 0.346 mg/ml ; 0.00212 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.28 |
Solubility : | 0.851 mg/ml ; 0.00522 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.26 |
Solubility : | 0.0892 mg/ml ; 0.000547 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.13 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H320-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 |
---|---|---|
2-Chloro-3-morpholinyl-5-methyl-pyrazine, used as the starting material, can be prepared as follows: 16.3 g of <strong>[32493-78-0]2,3-dichloro-5-methyl-pyrazine</strong> and 100 ml of morpholine are warmed to 100 C. for 6 hours. The reaction mixture is then diluted with 200 ml of ether and again extracted by shaking with water. The ether phase is dried over sodium sulphate and evaporated in a waterpump vacuum. The residue is distilled in a waterpump vacuum. 2-Chloro-3-morpholinyl-5-methyl-pyrazine, boiling point 166-167 C./15 mm Hg, is thus obtained. |
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