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CAS No. : | 62642-62-0 | MDL No. : | MFCD01167722 |
Formula : | C12H15NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QYBXZYYECZFQRX-UHFFFAOYSA-N |
M.W : | 221.25 | Pubchem ID : | 703507 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.42 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 63.38 |
TPSA : | 49.77 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -8.48 cm/s |
Log Po/w (iLOGP) : | 2.01 |
Log Po/w (XLOGP3) : | -1.17 |
Log Po/w (WLOGP) : | 0.68 |
Log Po/w (MLOGP) : | 1.0 |
Log Po/w (SILICOS-IT) : | 1.65 |
Consensus Log Po/w : | 0.84 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.55 |
Solubility : | 61.8 mg/ml ; 0.279 mol/l |
Class : | Very soluble |
Log S (Ali) : | 0.62 |
Solubility : | 918.0 mg/ml ; 4.15 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -2.37 |
Solubility : | 0.946 mg/ml ; 0.00428 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.51 |
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 |
---|---|---|
79.57% | With water; sodium hydroxide In methanol at 0 - 20℃; | To a stirred solution of methyl 4-(morpholinomethyl)benzoate (step 1, 4.0 g, 17.0020 mmol, 1.0 eq) in MeOH (40 mL) at 0 oc was added aqueous 1N NaOH solution (136.0 mL,136.0 mmol, 8.0 eq). The reaction mixture was stirred at room temperature for overnight.After completion of the reaction (monitored by TLC), the reaction mixture was cooled to 0°C, neutralized with 1N HCl and evaporated under reduced pressure. To the resulting solid,methanol (40 mL) and dichloromethane (60 mL) were added and stirred at room temperature25 for 30 minutes. The mixture was filtered and the filtrate was evaporated under reducedpressure. The above procedure was repeated twice and the obtained solid (3.0 g, yield:79.57percent) was used as such for next step without further purification. 1H NMR (300 MHz,CDCh): 8 ppm 8.04 (d, J = 8.1 Hz, 2H), 7.50 (d, J = 8.1 Hz, 2H), 3.81 (m, 4H), 3.71 (s, 2H),2.62 (m, 4H); ESI-MS: m/z 222.01 (M+Ht |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | for 24 h; Heating / reflux | 4.04 g (1 equivalent) of α-chloroparatoluic acid and 4.13 g (2 equivalents) of morpholine are placed in solution in 150 mL of toluene. The reaction mixture is taken to reflux for 24 hours The morpholine hydrochloride is eliminated by warm filtration through a Buchner. The product crystallizes from the filtrate at ambient temperature. After filtration and drying, 3.63 g of product is obtained in the form of a white powder (Yield=70percent).NMR 1H (250 MHz, DMSOD6): δ 7.84 and 7.37 (2d, 2x2H, ArH), 3.53 (t, 4H, CH2OCH2), 3.48 (s, 2H, Ar-CH2-), 2.31 (t, 4H, CH2-N-CH2-).MS ES+: m/e 222 ([M+H]+, 100). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | for 0.166667 h; | Step 1: 4- (MORPHOLINOMETHYL) benzoic acid (240) [0389] To a stirred solution of 4-bromomethyl-benzoic acid (239,1. 5 g, 6.78 MMOL) in THF (15 mL) was added morpholine (0.61 mL, 6.78 MMOL). The reaction mixture was allowed to stir for 10 minutes before the resulting white precipitate was filtered off and discarded. The filtrate was evaporated under reduced pressure and the remaining solid was dried under vacuum to afford the title compound 240 as a white solid (1.15 g, 75 percent YIELD). H NMR: (DMSO) 8 7.89-7. 86 (m, 2H), 7.52 (d. J=8.4 Hz, 1H), 7.41 (d, J=8. 0 Hz, 1H), 4.12 (s, 2H), 3.75-3. 72 (m, 1H), 3.56-3. 58 (m, 4H), 3.10-3. 07 (m, 1H), 2.45-2. 35 (m, 2H). |
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