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CAS No. : | 287192-97-6 | MDL No. : | MFCD09038026 |
Formula : | C12H19NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | INUWDZDWSJJFSQ-UHFFFAOYSA-N |
M.W : | 209.29 | Pubchem ID : | 15550481 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.75 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 64.37 |
TPSA : | 29.54 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) : | -6.18 cm/s |
Log Po/w (iLOGP) : | 3.04 |
Log Po/w (XLOGP3) : | 1.97 |
Log Po/w (WLOGP) : | 1.97 |
Log Po/w (MLOGP) : | 2.18 |
Log Po/w (SILICOS-IT) : | 1.73 |
Consensus Log Po/w : | 2.18 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.18 |
Solubility : | 1.38 mg/ml ; 0.0066 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.22 |
Solubility : | 1.27 mg/ml ; 0.00608 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.36 |
Solubility : | 9.07 mg/ml ; 0.0434 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.38 |
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 |
---|---|---|
88% | With potassium carbonate In methanol at 20℃; | At 0 C, to a stirred mixture of 4-formyl-piperidine-1-carboxylic acid tert-butyl ester (358 mg, 1.68 mmols) and potassium carbonate (464 rng, 3.36 mmols) in methanol (16 ml) was added dropwise a solution of (1-diazo-2-oxo-propyl)- phosphonic acid dimethyl ester (323 mg, 1.68 mmols) in methanol (2 ml). The resulting mixture was stirred at room temperature overnight, filtered and concentrated. The residue was chromatographed on silica gel using a solution of ethyl acetate in hexanes (1:5) to provide the title compound (308 mg, 88percent) as colorless crystals. LCMS m/e (154, M - M3u + 2H). (J. Am. Chem. Soc. 2003, 125, 3714.) |
88% | With potassium carbonate In methanol at 20℃; | At 0 C, to a stirred mixture of 4-formyl-piperidine-1-carboxylic acid fert-butyl ester (358 mg, 1.68 mmols) and potassium carbonate (464 mg, 3.36 mmols) in methanol (16 ml) was added dropwise a solution of (1-diazo-2-oxo-propyl)- phosphonic acid dimethyl ester (323 mg, 1.68 mmols) in methanol (2 ml). The resulting mixture was stirred at room temperature overnight, filtered and concentrated. The residue was chromatographed on silica gel using a solution of ethyl acetate in hexanes (1 :5) to provide the title compound (308 mg, 88percent) as colorless crystals. LCMS m/e (154, M - f-Bu + 2H). (J. Am. Chem. Soc. 2003, 725, 3714.) |
81% | With potassium carbonate In methanol at 20℃; for 18 h; | A solution of compound 7 (0.1 g, 0.41 mmol) in methanolwas stirred at room temperature for 10 min. Then compound8 (95 mg, 0.49 mmol) and K2CO3 (113 mg, 0.82 mmol) were added and stirred at room temperature for 18 h. Thereaction mixture was filtered through a celite pad to removeK2CO3. The solvent was evaporated under vacuum. Thenwater was added and the product was extracted by ethylacetate (3 × 30 ml). The crude material was purified bycolumn chromatography to obtain product. Compound 9 Yield 81percent, white solid powder; MS: [M+H]+ 210.09; 1H-NMR (400MHz, CDCl3-D) δ 3.72 (m, 2H),3.20 (m, 2H), 2.06 (s, 1H), 2.12 (d, J = 2.4 Hz, 1H), 1.81(m, 2H), 1.60 (m, 2H), 1.47 (s, 9H). 13C-NMR (100MHz,CDCl3-D) δ 154.8, 86.4, 79.5, 69.5, 31.2, 28.4, 26.7. |
55% | With potassium carbonate In methanol for 20 h; | Example 124; Preparation of tert-butyl 4-(2-(7-(4-(1-(carbamoyl)cyclopropanecarboxamido)-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl)ethynyl)piperidine-1-carboxylate; Step A: Preparation of tert-butyl 4-ethynylpiperidine-1-carboxylate; To a stirred suspension of tert-butyl 4-formylpiperidine-1-carboxylate (0.427 g, 2.00 mmol), K2CO3 (0.553 g, 4.00 mmol), and MeOH (25 mL) was added all at once the Bestman-Ohira reagent, dimethyl 2-oxo-1-diazo-propylphosphonate (0.461 g, 2.40 mmol, see Synthesis 2004, 1, 59-62). Stirring was continued for 20 hours under nitrogen. The reaction was diluted with Et2O (50 mL), washed with a 2:1 mixture of water and aqueous saturated NaHCO3 (20 mL), dried (Na2SO4), filtered, and concentrated in vacuo. Yield: 253 mg (55percent). 1H NMR (400 MHz, CDCl3) δ 3.72 (m, 2H), 3.19 (m, 2H), 2.58 (m, 1H), 2.10 (d, J=2 Hz, 1H), 1.77 (m, 2H), 1.61 (m, 2H), 1.46 (s, 9H). |
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