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CAS No. : | 135321-84-5 | MDL No. : | MFCD20261468 |
Formula : | C14H18N2O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 278.30 | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.36 |
Num. rotatable bonds : | 7 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 74.83 |
TPSA : | 88.48 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.36 cm/s |
Log Po/w (iLOGP) : | 2.8 |
Log Po/w (XLOGP3) : | 2.31 |
Log Po/w (WLOGP) : | 2.32 |
Log Po/w (MLOGP) : | 2.01 |
Log Po/w (SILICOS-IT) : | 1.78 |
Consensus Log Po/w : | 2.24 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.78 |
Solubility : | 0.461 mg/ml ; 0.00166 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.81 |
Solubility : | 0.0435 mg/ml ; 0.000156 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.52 |
Solubility : | 0.0848 mg/ml ; 0.000305 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.44 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
77% | With triethylamine In methanol at 40℃; for 5 h; Inert atmosphere | Example 17: methyl 4-(N-||Y2-methyi-2- propanyf)oxy] carbonyl } carbamimidoy Dbenzo ate To a solution of methyl 4-(N-carbamimidoyl)benzoate (2.18 g, 9.18 mmol) and triethylamine (1.02 mL, 7.32 mmol) in anhydrous methanol (100 mL) was added di- tert-butyl dicarbonate (3.0 g, 13.8 mmol). The mixture was heated at 40 °C under nitrogen for 5 h. The reaction mixture was cooled and then concentrated under reduced pressure. The resulting residue was diluted with ethyl acetate (100 mL) and washed with aqueous sodium bicarbonate solution. The aqueous layer was then extracted with dichloromethane (2 x 30 mL). The combined organic extracts were dried and concentrated. Purification by flash chromatography (silica gel, 80 g, 0-30percent ethyl acetate/hexanes) afforded the title compound (1.98 g, 77percent) as a white solid. NMR (500 MHz, CDC13; Amidine NH protons were not observed.) δ 8.09 (d, 2H), 7.91 (d, 2H), 3.94 (s, 3H), 1.55 (s, 9H). |
77% | With triethylamine In methanol at 40℃; for 5 h; Inert atmosphere | To a solution of methyl 4-(N-carbamimidoyl)benzoate (2.18 g, 9.18 mmol) and triethylamine (1.02 mL, 7.32 mmol) in anhydrous methanol (100 mL) was added di-tert-butyl dicarbonate (3.0 g, 13.8 mmol). The mixture was heated at 40° C. under nitrogen for 5 h. The reaction mixture was cooled and then concentrated under reduced pressure. The resulting residue was diluted with ethyl acetate (100 mL) and washed with aqueous sodium bicarbonate solution. The aqueous layer was then extracted with dichloromethane (2*30 mL). The combined organic extracts were dried and concentrated. Purification by flash chromatography (silica gel, 80 g, 0-30percent ethyl acetate/hexanes) afforded the title compound (1.98 g, 77percent) as a white solid. 1H NMR (500 MHz, CDCl3, Amidine NH protons were not observed.) δ 8.09 (d, 2H), 7.91 (d, 2H), 3.94 (s, 3H), 1.55 (s, 9H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
30% | With triethylamine In dichloromethane at 20℃; for 96 h; | To a white suspension of Intermediate 22B (1.82 g, 7.64 mmol) in DCM (102 mL) was added di-tert-butyl dicarbonate (2.452 g, 1 1.24 mmol) and TEA (4.27 mL, 30.6 mmol). The reaction mixture was stirred at rt. Overtime, the reaction became a clear solution. After 72 h, additional di-tert-butyl dicarbonate (0.4 eq, 0.879 g) was added, and the reaction was stirred at rt. After an additional 24 h, the reaction was concentrated. Purification by normal phasechromatography afforded 0.84 g (30 percent) of Intermediate 22C as a white solid. MS (ESI) m/z: 277.3 (M-H)-. .H MR (500 MHz, CD3OD) δ ppm 1.52 (s, 9 H), 3.93 (s, 3 H), 7.86 - 7.91 (m, 2 H), 8.07 - 8.10 (m, 2 H). |
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