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Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
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CAS No. : | 119020-01-8 | MDL No. : | MFCD03419257 |
Formula : | C10H20N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SOGXYCNKQQJEED-QMMMGPOBSA-N |
M.W : | 200.28 | Pubchem ID : | 1512533 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.9 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 59.3 |
TPSA : | 55.56 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) : | -7.0 cm/s |
Log Po/w (iLOGP) : | 2.61 |
Log Po/w (XLOGP3) : | 0.73 |
Log Po/w (WLOGP) : | 0.96 |
Log Po/w (MLOGP) : | 0.86 |
Log Po/w (SILICOS-IT) : | 0.41 |
Consensus Log Po/w : | 1.12 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.28 |
Solubility : | 10.6 mg/ml ; 0.0528 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.48 |
Solubility : | 6.7 mg/ml ; 0.0335 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.04 |
Solubility : | 18.1 mg/ml ; 0.0902 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.58 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501 | UN#: | 2735 |
Hazard Statements: | H314 | Packing Group: | Ⅲ |
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 |
---|---|---|
71% | With water; triphenylphosphine In tetrahydrofuran at 20℃; for 12 h; | General procedure: To a stirred soln of azide derivative 9a or 9b (4.03 mmol) in THF (1 mL) was added solid Ph3P (4.03 mmol) and H2O (6.04 mmol). The resulting solution was stirred for 12 h at r.t., then concentrated under reduced pressure. The crude product was purified by flash column chromatography on silica gel (MeOH–CH2Cl2, 9:1). |
70% | With triphenylphosphine In N,N-dimethyl-formamide at 20℃; for 6 h; Inert atmosphere; Reflux | To a solution of compound 4c (0.28g, 1.3mmol) in DMF (2.5mL), PPh3 (0.4g, 1.4mmol) was added and the mixture was stirred at room temperature for 3h. Water (0.25mL) was added and the reaction was heated under reflux for 3h. After cooling to room temperature, the reaction was concentrated to dryness and the resulting mixture was purified by silica gel column chromatography (1percent TEA in ethyl acetate/1percent TEA in ethanol, gradient from 1:1 to 0:1) to obtain compound 4d (0.17g, 70percent). 1H NMR (CDCl3, 500MHz): δ 1.44 (s, 9H, Boc), 1.76-2.05 (bm, 4H, CH2-CH-CH2NH2, CH2-pyrrolidine), 2.66-2.88 (bm, 2H, CH2-NH2), 3.26-3.45 (bm, 2H, CH2-NBoc), 3.68-3.85 (bm, 1H, CH-CH2-NH2). 13C NMR (CDCl3, 125.77MHz): δ 23.29, 28.66, 28.90, 45.52, 46.80, 59.53, 79.52, 154.98. |
2.3 g | With triphenylphosphine In tetrahydrofuran; water for 22 h; Reflux | N-Boc-(S)-2-azidomethylpyrrolidine, 5 (3.2 g, 14 mmol) was dissolved in anhydrous tetrahydrofuran (100 mL), triphenylphosphine (8.0 g, 30.5 mmol) and H2O (0.5 mL)were added to it. The reaction mixture was heated to reflux temperature for 22 h until all starting material had been consumed (TLC monitoring). The organic solvent was then removed under reduced pressure and the remaining oil was dissolved in diethyl ether (200 mL). The pH ofsolution was adjusted to around 2 by using 1.0 mol/L HCl solution with vigorous stirring, and the aqueous phase was washed with diethyl ether (2×40 ml). The pH of the aqueous phase was adjusted to 13 by using 2.0 mol/L NaOH solution and extracted with CH2Cl2 (6×30 mL). The organic phase was dried with anhydrous sodium sulphate and concentrated under reduced pressure to afford the crude product 6 (2.3 g, 11.5 mmol, 82percent yield) as colorless oil, which was not further purified for the further procedure. [α]D20 = −56.2 (c = 1.2, CHCl3) The 1H NMR was identical to the previously reported data18: 1H NMR (400 MHz, CDCl3): δ1.40 (s, 9H), 1.49 (m, 2H), 1.75 (m, 4H), 2.62 (m, 1H), 2.77 (b, 1H), 3.26 (m, 2H), 3.75 (m, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
58% | With hydrazine hydrate In ethanol at 70℃; for 2 h; | (S)-2-[(1,3-Dioxoisoindolin-2-yl)methyl]-pyrrolidine-1-carboxylic acid tert-butyl ester (4.67 g, 14.1 mmol) obtained in Reference Example 5 was dissolved in ethanol (71 mL), and the mixture was stirred at 70°C for 2 hours after adding hydrazine*monohydrate (1.4 mL, 28.2 mmol). After removing insolubles by filtration, the filtrate was concentrated under reduced pressure. The resulting residue was purified by silica gel column chromatography to give (S)-2-(aminomethyl)pyrrolidine-1-carboxylic acid tert-butyl ester (1.65 g, 58percent). ESI-MS: m/z 201 [M + H] +. 1H-NMR (CDCl3) δ(ppm): 1.47 (s, 9H), 1.71-1.99 (m, 4H), 2.68 (dd, J = 12.9, 6.9 Hz, 1H), 2.84 (m, 1H), 3.24-3.51 (m, 2H), 3.77 (m, 1H). |
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