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CAS No. : | 1072103-29-7 | MDL No. : | MFCD18251373 |
Formula : | C10H12N2O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JMXNPUFRQXPBAT-UHFFFAOYSA-N |
M.W : | 208.21 | Pubchem ID : | 58252580 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 56.92 |
TPSA : | 62.66 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) : | -7.24 cm/s |
Log Po/w (iLOGP) : | 1.34 |
Log Po/w (XLOGP3) : | 0.46 |
Log Po/w (WLOGP) : | 0.24 |
Log Po/w (MLOGP) : | -1.24 |
Log Po/w (SILICOS-IT) : | 0.79 |
Consensus Log Po/w : | 0.32 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.58 |
Solubility : | 5.42 mg/ml ; 0.026 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.34 |
Solubility : | 9.42 mg/ml ; 0.0452 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.59 |
Solubility : | 5.34 mg/ml ; 0.0256 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.03 |
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 |
---|---|---|
71% | Stage #1: Reflux Stage #2: With hydrogenchloride In water |
25percent KOH (100 mL) was added to 4-[6-(piperidin-1-ylcarbonyl)pyridin-3-yl]morpholine (18.3 g), and the mixture was refluxed and then neutralized with HCl. The solution was evaporated in vacuum, and the product was extracted with hot isopropanol to give the title compound (yield 71percent, 11.5 g). +ESI MS (M+H) 209.7; 1H NMR (400 MHz, DMSO-d6) δ ppm 8.34 (br. s., 1H), 8.03 (d, 1H), 7.65 (dd, 1H), 3.75 (br. s., 4H), 3.40 (br. s., 4H). |
71% | Stage #1: Reflux Stage #2: With hydrogenchloride In water |
25percent KOH (100 ml_) was added to 4-[6-(piperidin-1-ylcarbonyl)pyridin-3- yl]morpholine (18.3 g), and the mixture was refluxed and then neutralized with HCI. The solution was evaporated in vacuum, and the product was extracted with hot isopropanol to give the title compound (yield 71 percent, 11.5 g). +ESI MS (M+H) 209.7; 1H NMR (400 MHz, DMSO-c/6) ppm 8.34 (br. s., 1 H), 8.03 (d, 1 H), 7.65 (dd, 1 H), 3.75 (br. s., 4 H), 3.40 (br. s., 4 H). |
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