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CAS No. : | 309915-46-6 | MDL No. : | MFCD06797728 |
Formula : | C11H22N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PGZCVLUQTJRRAA-DTWKUNHWSA-N |
M.W : | 214.30 | Pubchem ID : | 24903576 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.91 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 68.12 |
TPSA : | 41.57 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) : | -6.67 cm/s |
Log Po/w (iLOGP) : | 2.84 |
Log Po/w (XLOGP3) : | 1.32 |
Log Po/w (WLOGP) : | 0.84 |
Log Po/w (MLOGP) : | 1.15 |
Log Po/w (SILICOS-IT) : | 0.69 |
Consensus Log Po/w : | 1.37 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.8 |
Solubility : | 3.38 mg/ml ; 0.0158 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.79 |
Solubility : | 3.44 mg/ml ; 0.0161 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.6 |
Solubility : | 5.42 mg/ml ; 0.0253 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.08 |
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 hydrogen; acetic acid In methanol at 20℃; for 48 h; | A solution of 4-(4-Fluoro-benzyl)-2R,5S-dimethyl-piperazine-1-carboxylic acid tert-butyl ester (37.8 g, 117.4 mmol) in MeOH (250 mL) and glacial aceticic acid (30 mL) was stirred and purged with N2 for 10 min in a 2-L hydrogenation flask. To the mixture was added palladium hydroxide (3.8 g, 20 wt. percent) and it was shaking for 48 h at RT under 40 psi H2. The resulting mixture was filtered with Celite and washed with MeOH. The filtrate was evaporated on rotavap and pumped to dryness to give 37.64 g (100percent) of the desired product. M+H+(215). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With formic acid In methanol at 20℃; for 2 h; Inert atmosphere | a-2-1-6) Preparation of (2R,5S)-tert-butyl 2,5-dimethylpiperazine-1-carboxylate Under an argon atmosphere, (2R,5S)-tert-butyl 4-benzyl-2,5-dimethylpiperazine-1-carboxylate (2.0 g, 6.57 mmol) was dissolved in methanol (60 mL), and added 10percent palladium carbon (670 mg) and formic acid (1.5 g, 32.9 mmol). The mixture was stirred at room temperature for 2 hours. Then, the reaction solution was filtered through a pad of celite, and concentrated in vacuo. The obtained residue was added chloroform and a saturated aqueous solution of sodium hydrogen carbonate, extracted with chloroform, dried over sodium sulfate, concentrated in vacuo, and the title compound (1.56 g, >100percent) was obtained as a yellow oil. 1H-NMR (CDCl3) δ: 1.17 (3H, d, J=6.6 Hz), 1.21 (3H, d, J=6.8 Hz), 1.46 (9H, s), 2.48 (1H, dd, J=2.9, 13.0 Hz), 3.03-3.15 (1H, m), 3.18-3.23 (2H, m), 3.54 (1H, dd, J=2.0, 13.4 Hz), 4.08-4.14 (1H, m). |
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