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CAS No. : | 169447-70-5 | MDL No. : | MFCD01862121 |
Formula : | C10H20N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DATRVIMZZZVHMP-QMMMGPOBSA-N |
M.W : | 200.28 | Pubchem ID : | 10081508 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.9 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 63.31 |
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) : | -6.89 cm/s |
Log Po/w (iLOGP) : | 2.57 |
Log Po/w (XLOGP3) : | 0.89 |
Log Po/w (WLOGP) : | 0.45 |
Log Po/w (MLOGP) : | 0.86 |
Log Po/w (SILICOS-IT) : | 0.6 |
Consensus Log Po/w : | 1.08 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.44 |
Solubility : | 7.2 mg/ml ; 0.0359 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.35 |
Solubility : | 8.99 mg/ml ; 0.0449 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.44 |
Solubility : | 7.29 mg/ml ; 0.0364 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.62 |
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 |
---|---|---|
93% | Stage #1: With n-butyllithium In tetrahydrofuran at 20℃; for 0.5 h; Stage #2: With tert-butyldimethylsilyl chloride In tetrahydrofuran for 1 h; Stage #3: for 1 h; |
A solution of (S)-2-methyl piperazine (2 g, 20 mmol) in THF (200 ml_) was mixed with nBuLi (25 ml_, 1.6 M in hexanes, 40 mmol) at rt. The solution was stirred for 30 min before TBDMSCI (3.04 g, 20 mmol) was added. The mixture was stirred for an additional hour and (Boc)2O (5.2 g, 24 mmol) was added to the solution. The resulting mixture was stirred for another hour and diluted with H2O (50 ml_). The organic layer was separated, washed with brine (50 mL), dried over Na2SO4 and concentrated EPO <DP n="38"/>under vacuum. Flash chromatography on silica (5percent MeOH / 2percent NH4OH / 93percent CH2CI2) then provided the title compound as a yellow oil (3.7 g, 93percent). LC/MS: m/z, 201 (M+H); 1HNMR (CDCI3) δ 1.26 (3H, d), 1.49 (9H, s), 2.1 (1 H, s), 2.7 (1 H, m), 2.85 (1 H, m), 3.0 (3H, m), 3.8 (1 H, m), 4.2 (1 H, m). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | With hydrogen In methanol | Intermediate 126: 2-(S)-Methyl-piperazine-1-carboxylic acid tert-butyl ester: To the solution of (S)- (+)-2-methyl-piperazine (2.0 g) in methylene chloride (15 mL) at 0°C was added benzylchloroformate (3.0 mL) dropwise. The mixture was stirred at 0°C for one hour then at room temperature for 2 hours, cooled to 0 °C. Diisopropylethylamine (4.5 mL) was added and followed by (Boc) 20 (4.8 g). The mixture was stirred at room temperature overnight then the solvent was removed by rotary evaporation. The residue was dissolved in EtOAc, washed with water, brine, dried over Na2S04, chromatographed on silica gel (EtOAc: hexane = 1 : 9) to give an oily intermediate (4.2 g) in 62percent yield. Hydrogenation with Pd-C (10percent) in methanol gave the title product (2.17 g) in 87percent yield. LC-MS showed the product had the expected M+H+ of 201.'H NMR (Varian 300 MHz, CDC13, shifts relative to the solvent peak at 7.24 ppm) 8 4.2 (s, br, 1H) 3.8 (m, 1H) 3.0 (m, 4H) 2.7 (m, 2H) 1.4 (s, 9H) 1.2 (d, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
19% | Stage #1: With n-butyllithium In tetrahydrofuran at 20℃; for 0.5 h; Stage #2: With chloro-trimethyl-silane In tetrahydrofuran for 1 h; Stage #3: at 20℃; for 1 h; |
A solution of (S)-2-methylpiperazine (3.0 g, 30 mmol) in THF (300 mL) was added n- BuLi (2.4M, 25 mL, 60 mmol) dropwisely at room temperature. After the solution was stirred at room temperature for 30 min, TBSC1(4.5 g, 30 mmol) was added to the solution. The mixture was stirred for 1 hour and (Boc)20 (7.8 g, 36 mmol) was added at room temperature. The resulting mixture was stirred at room temperature for 1 hour and quenched with H20 (30 mL). The mixture was concentrated and then diluted with EA (300 mL), washed with brine (100 mL), dried over anhydrous sodium sulfate and concentrated under reduced pressure. The residue was purified by column chromatography (silica weight: 20 g, eluted with EtOAc/MeOH 10: 1, Et3N 5percent) to give the title compound (1.15 g, 19percent) as oil. |
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