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CAS No. : | 1092522-02-5 | MDL No. : | MFCD10693199 |
Formula : | C12H18N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CPTVSMDBNANEBP-UHFFFAOYSA-N |
M.W : | 222.28 | Pubchem ID : | 14139169 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.42 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 65.99 |
TPSA : | 55.56 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.24 cm/s |
Log Po/w (iLOGP) : | 2.53 |
Log Po/w (XLOGP3) : | 1.99 |
Log Po/w (WLOGP) : | 2.65 |
Log Po/w (MLOGP) : | 2.07 |
Log Po/w (SILICOS-IT) : | 0.89 |
Consensus Log Po/w : | 2.03 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.49 |
Solubility : | 0.727 mg/ml ; 0.00327 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.78 |
Solubility : | 0.366 mg/ml ; 0.00165 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.67 |
Solubility : | 0.476 mg/ml ; 0.00214 mol/l |
Class : | Soluble |
PAINS : | 1.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.06 |
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 |
---|---|---|
100% | With iron; ammonium chloride In tetrahydrofuran; methanol; water at 50℃; for 4 h; Inert atmosphere | To a solution of tert-butyl methyl(4-nitrophenyl)carbamate (8.3 g, 32.9 mmol) in THF/MeOH/H2O (150 mL/40 mL/80 mL) was added Fe powder (9.4 g, 168 mmol) and NH4Cl (18 g, 337 mmol).The reaction mixture was heated at 50° C. for 4 h under N2. After cooling to rt, the reaction mixture was filtered through a pad of Celite. The filtrate was extracted with EtOAc (100 mL*3), washed with water and brine, dried over Na2SO4, and concentrated in vacuo to afford tert-butyl 4-aminophenyl(methyl)carbamate (36) (7.3 g, yield 100percent) as a yellow solid. LC-MS (ESI): m/z (M+1) 223. |
21.09 g | With palladium on activated charcoal; hydrogen In isopropyl alcohol at 30℃; for 12 h; | At room temperature (25 °C), 15.2g (100mmol) N-methyl-4-nitroaniline was dissolved in 75 ml isopropanol. Subsequently add 27.4 ml (200mmol) triethylamine. Stir for 15 min. Finally add 26.1g (120mmol) ditert-butyl dicarbonate. At normal temperature (25 °C), react for 3h; Subsequently add 1g Pd/C catalyst. Heat to 30 °C and perform catalytic hydrogenation. React overnight (12h); after filtering the catalyst, the solvent is removed by distillation, to obtain white transparent crystal 21.09g, the target compound, the yield is 95percent. |
42 mg | With palladium 10% on activated carbon; hydrogen In ethyl acetate at 20℃; for 16 h; | Tert-butyl N-methyl-N-(4-aminophenyl)carbamate To a solution of tert-butyl N-methyl-N-(4-nitrophenyl)carbamate (0.090 g, 0.356 mmol) in EtOAc (5 mL)) was added 10percent Pd/C (0.012 g) and the reaction mixture was allowed to stir under H2 atmosphere (1.5 Kg hydrogen pressure) at rt for 16 h. The reaction mixture was filtered through a pad of Celite® and concentrated under reduced pressure to give the title compound (42 mg) as a brownish viscous oil. |
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