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CAS No. : | 322690-31-3 | MDL No. : | MFCD09037865 |
Formula : | C10H15N3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KEKAANXUQSMDMK-UHFFFAOYSA-N |
M.W : | 209.25 | Pubchem ID : | 45092083 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 58.89 |
TPSA : | 77.24 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.58 cm/s |
Log Po/w (iLOGP) : | 1.9 |
Log Po/w (XLOGP3) : | 1.4 |
Log Po/w (WLOGP) : | 1.83 |
Log Po/w (MLOGP) : | 1.09 |
Log Po/w (SILICOS-IT) : | 0.43 |
Consensus Log Po/w : | 1.33 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.05 |
Solubility : | 1.86 mg/ml ; 0.00889 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.63 |
Solubility : | 0.495 mg/ml ; 0.00237 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.62 |
Solubility : | 0.497 mg/ml ; 0.00238 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.46 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280 | UN#: | N/A |
Hazard Statements: | H302-H317 | 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 |
---|---|---|
54% | at 20℃; for 12 h; | 2,6-diamine pyridine(5.00 g, 45.82 mmol)To tetrahydrofuran (THF) (200 mL) was added After dissolving, di-tertiary butyl dicarbonate ((Boc) 2O) (10.99 g, 50.40 mmol) was added thereto and stirred at room temperature for 12 hours. After completion of the reaction, the reaction mixture was poured into a saturated aqueous sodium bicarbonate solution, filtered and then purified by column chromatography (methanol: dichloromethane = 0.5: 9.5) to obtain 5.2 g (54percent) of compound j1. |
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