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CAS No. : | 42726-73-8 | MDL No. : | MFCD00042856 |
Formula : | C8H14O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XPSYZCWYRWHVCC-UHFFFAOYSA-N |
M.W : | 174.19 | Pubchem ID : | 2733872 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.75 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 43.18 |
TPSA : | 52.6 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) : | -6.57 cm/s |
Log Po/w (iLOGP) : | 2.36 |
Log Po/w (XLOGP3) : | 1.12 |
Log Po/w (WLOGP) : | 0.89 |
Log Po/w (MLOGP) : | 0.93 |
Log Po/w (SILICOS-IT) : | 0.85 |
Consensus Log Po/w : | 1.23 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.3 |
Solubility : | 8.82 mg/ml ; 0.0506 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.82 |
Solubility : | 2.65 mg/ml ; 0.0152 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.26 |
Solubility : | 9.64 mg/ml ; 0.0553 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.73 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H227-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 |
---|---|---|
91% | at 20℃; for 48 h; | A 200 mL round-bottom flask equipped with a stirring bar was charged with compound 6 (3.0 g, 18.7 mmol) and methyl alcohol (70 mL). To the solution, hafnium(IV) chloride tetrahydrofuran complex (1:2) (88 mg, 0.19 mmol) was added. The reaction was allowed to stir for 2 days at room temperature. To the reaction mixture, brine was added and extracted with CH2Cl2 (3*), dried over MgSO4, and concentrated in vacuo. The remaining residue was purified by silica gel column chromatography (hexanes/AcOEt = 50:50) to afford the desired product 7 (3.0 g, 91percent) as a colorless oil. 1H NMR (400 MHz, CDCl3) δ 3.74 (s, 3H), 3.30 (s, 2H), 1.47 (s, 9H); 13C NMR (100 MHz, CDCl3) δ 167.5, 165.8, 82.1, 52.3, 42.7, 27.9; HR-FAB MS calcd for C8H15O4 [M+H]+ 175.0883, found 175.0875. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
77% | Stage #1: With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 30 h; Stage #2: at 0 - 20℃; for 18 h; |
A 100 mL round-bottom flask equipped with a stirring bar was charged with compound 7 (1920 mg, 11.0 mmol) and DMF (25 mL). To the solution, sodium hydride (60percent oil suspension, 446 mg, 11.0 mmol) was added. The reaction was allowed to stir at 0 °C for 30 h. To the mixture, methyl iodide (670 μL, 11.0 mmol) was added at 0 °C and the mixture was stirred at room temperature for 18 h. To the reaction mixture, H2O was added, and the mixture was extracted with CH2Cl2 (3x), dried over MgSO4, and concentrated in vacuo. The remaining residue was purified by silica gel column chromatography (hexanes/AcOEt = 90:10) to afford the desired product 3 (1597 mg, 77percent) as a colorless oil. 1H NMR (400 MHz, CDCl3) δ 3.73 (s, 3H), 3.35 (q, J = 7.3 Hz, 1H), 1.46 (s, 9H), 1.38 (d, J = 7.3 Hz, 3H); 13C NMR (100 MHz, CDCl3) δ 170.9, 169.2, 81.6, 52.2, 47.0, 27.8, 13.5. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
42.8% | Stage #1: With sodium hydride In tetrahydrofuran at 0 - 20℃; for 0.25 h; Stage #2: at 20℃; for 4 h; |
Tert-butyl methyl malonate (2.64 g, 15.14 mmol) was dissolved in THF (50 mL). Sodium hydride (0.605 g, 15.14 mmol) was added portion-wise at 0 °C and the reaction mixture was allowed to stir for 15 mm at room temperature. 2-chloro-5-nitropyridine (2.012.61 mmol) dissolved in 10 mL of THF was then added to the mixture and the mixture was allowed to stir for 4 hours at room temperature before being quenched withsaturated aqueous ammonium chloride and extracted with EtOAc (3x). The combined organic layer was washed with brine, dried with sodium sulfate, filtered and concentrated. The resulting residue was dissolved in 30 mL of 2:1 DCMITFA and stirred for 1.5 hours. The reaction mixture was then diluted with 1.5 M potassium phosphate solution and extracted with EtOAc (3x). The combined organic layer was washed with brine, driedwith sodium sulfate, filtered and concentrated. The resulting residue was dissolved in methylene chloride before being charged to an 80 g silica gel cartridge which was eluted with a 30 mm gradient from 0-100percent EtOAc in hexane. Fractions containing the desired product were concentrated to yield Intermediate I-109A (1.06 g, 5.40 mmol, 42.8 percent yield), as a yellow oil. LC-MS: Method H, MS (ESI) m/z: 197.0 (M+H). ‘H NMR(400MHz, CDC13) 9.41 (d, J=2.6 Hz, 1H), 8.49 (dd, J8.6, 2.6 Hz, 1H), 7.56 (d, J8.6 Hz, 1H), 4.02 (s, 2H), 3.78 (s, 3H). |
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