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CAS No. : | 160706-62-7 | MDL No. : | MFCD04114972 |
Formula : | C14H17NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 263.29 | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.43 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 73.2 |
TPSA : | 66.84 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) : | -6.74 cm/s |
Log Po/w (iLOGP) : | 2.27 |
Log Po/w (XLOGP3) : | 1.64 |
Log Po/w (WLOGP) : | 1.59 |
Log Po/w (MLOGP) : | 1.57 |
Log Po/w (SILICOS-IT) : | 1.28 |
Consensus Log Po/w : | 1.67 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.41 |
Solubility : | 1.03 mg/ml ; 0.0039 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.66 |
Solubility : | 0.58 mg/ml ; 0.0022 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.36 |
Solubility : | 1.15 mg/ml ; 0.00436 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.73 |
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 |
---|---|---|
85% | Stage #1: With sodium hydroxide In water at 5℃; Stage #2: at 5 - 20℃; for 1 h; Stage #3: With hydrogenchloride In water |
R (-) [ETHYINIPECONATE] tartaric acid salt (117 g, 382 [MMOL)] was dissolved in 2N [NAOH] (1200 ml, 2.40 mol) and cooled to 5 [°C.] [Z-OSU] (100 g, 401 [MMOL)] dissolved in 100 [ML] THF was added to the chilled reaction. The mixture was allowed to stir at 5 [°C] for 1 h. and at RT overnight. Approx. 100 ml of solvent was removed by rotary evaporation in vacuo, and the remaining solution was acidified to pH 2-3 with conc. HCI (app. 75 [ML).] The resulting crystal were isolated by filtration and dried in vacuo overnight. Yield 86 g (85 percent) 1H-NMR (dmso-d6,400 MHz) [D :] 12.5 (s broad, 1H), (7.42-7. 30 (m, 5H), 5.1 (s, 2H), 4.0 (s, [1H),] 3. [80] (s, 1H), 3.12 (m, [1H),] 2.92 (t, 1H), 2.36 (m, 1H), 1.92 (m, 1H), 1.7-1. 48 (m, 2H), 1.48-1. 30 (m, [1 H).] HPLC-MS (Method B): [MILZ =] 264 (M+1), Rt = 3.30 min. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
36% | With sodium hydrogencarbonate In tetrahydrofuran; water at 0 - 20℃; for 3.5 h; | A solution of (R)-piperidine-3-carboxylic acid (XXVII) (5.0 g, 39 mmol) in a mixture of 50 ml of THF and 20 ml of water was cooled to O°C and sodium bicarbonate (6.5 g, 77.4 mmol) and benzyl chloroformate (8.0 g, 46.4 mmol) were added simultaneously. The reaction mixture was stirred at O°C for 30 min and at room temperature for 3 hours and concentrated under reduced pressure. The remaining aqueous phase was extracted with ethyl ether to remove excess of benzyl chloroformate, then it was acidified with 1 M HCI solution to pH 6 followed by extraction with ethyl acetate. The organic layer was separated, dried over sodium sulfate and evaporated to provide (R)-piperidine-1 ,3- dicarboxylic acid 1 -benzyl ester (XXVIII) (3.7 g, 36percent). MS: m/z = 263.9 (M+1 ). 1H NMR (DMSO-d6) δ = 7.38 (5H, m), 5.12 (2H, s), 4.19-3.90 (2H, m), 3.02 (1 H, m), 2.44 (1 H, m), 2.05 (1 H, m), 1.80-1.40 (3H, m). |
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