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CAS No. : | 65412-03-5 | MDL No. : | MFCD02179433 |
Formula : | C7H15NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BZMADPOGYCRPAI-UHFFFAOYSA-N |
M.W : | 129.20 | Pubchem ID : | 2773198 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 37.44 |
TPSA : | 35.25 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) : | -6.92 cm/s |
Log Po/w (iLOGP) : | 1.88 |
Log Po/w (XLOGP3) : | 0.24 |
Log Po/w (WLOGP) : | 0.76 |
Log Po/w (MLOGP) : | 0.57 |
Log Po/w (SILICOS-IT) : | 1.31 |
Consensus Log Po/w : | 0.95 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.66 |
Solubility : | 28.3 mg/ml ; 0.219 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.54 |
Solubility : | 37.2 mg/ml ; 0.288 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.19 |
Solubility : | 8.34 mg/ml ; 0.0646 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.53 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
76.1% | With palladium on activated charcoal; hydrogen In ethanol at 25℃; for 12 h; | (Tetrahydro-4-pyranyl) -acetonitrile (75 g, 0.60 mol), Pd / C 2.5 g, 400 ml of ethanol was added to a hydrogenation vessel,Replacement 3 times,Hydrogenation,Keep the pressure IMPa,Temperature 25 ° C,Stirring reaction 12h,The reaction was filtered and the filtrate was transferred to the reactionAnd distilled under reduced pressure to give 65.8 g (0.5 lmo 1) of 4- (2-aminoethyl) tetrahydropyran oil. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
68% | at 40℃; for 4 h; | 5- (4-bromomethyl-2-methoxyphenoxy) pyrazine-2-carboxamide (starting from 5- (4-bromomethyl-2-methoxybenzeneOxy) pyrazine-2-carboxamide was added in the same manner as in Groups 1 to 5, respectively, and the amount of the added amount2), 5.3 g (41 mmol) of 2- (tetrahydropyran-4-yl) ethylamine, 187 ml of dichloromethane was added to a 250 ml three-necked flask, The reaction system was heated to reflux (40 ° C) and reacted under reflux for 4 hours. After the reaction time, the reaction was stopped and the pressure wasConcentrated by heating and concentrated to complete a solid which was stirred with 100 ml of water for 1 hour, filtered and dried to about 11G of a white solid which was added to 300 ml of ethyl acetate, washed with 100 ml of 2M aqueous sodium hydroxide solution, and the organic phaseWashed with 100 ml of X2 and the organic phase dried to give 10 g of a white solid (yield: 75.7percent, purity: 98.5percent). Table 2 showsEffect of the amount of 2- (tetrahydropyran-4-yl) ethylamine on the yield and purity of the product. (3) times purified Fupu Lan10 g of a white solid was placed in a 100 ml three-necked flask,Add 60 ml of isopropyl alcohol, start heating,At 65 under the basic full solution, continue to heat,And adding 0.7 g of activated carbon,Heating at 70-75 ° C for 30 minutes, followed by hot filtration,The filtrate gradually cooled to room temperature,And continue to stir in the ice bath for 1.5 hours, filter, dry,9.0 g of a white crystalline solid (yield: 68percent, purity: 99.8percent),The filtered mother liquor was concentrated and 0.3 g of solid (94.3percent purity) was recovered. |
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