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CAS No. : | 10495-09-7 | MDL No. : | MFCD22494947 |
Formula : | C10H18O5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HYVRRAANXHHPGH-UHFFFAOYSA-N |
M.W : | 218.25 | Pubchem ID : | 11138577 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.8 |
Num. rotatable bonds : | 9 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 53.84 |
TPSA : | 61.83 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) : | -6.96 cm/s |
Log Po/w (iLOGP) : | 2.81 |
Log Po/w (XLOGP3) : | 0.94 |
Log Po/w (WLOGP) : | 0.91 |
Log Po/w (MLOGP) : | 0.32 |
Log Po/w (SILICOS-IT) : | 1.45 |
Consensus Log Po/w : | 1.28 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.19 |
Solubility : | 14.0 mg/ml ; 0.0644 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.83 |
Solubility : | 3.26 mg/ml ; 0.015 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.84 |
Solubility : | 3.18 mg/ml ; 0.0146 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.66 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319 | 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: at 20 - 60℃; for 20 h; Inert atmosphere Stage #2: With hydrogenchloride In ethanol; water |
Intermediate 82: ethyl 4,4-bis(ethyloxy)-3-oxobutanoate Under an atmosphere of nitrogen, sodium (6.3g, 274mmol) was added in 500mg portions over 1 hour to a solution of ethyl bis(ethyloxy)acetate (30.3ml_, 170mmol) in ethyl acetate (56ml_) at ambient temperature. There was a slow exotherm to afford a red/brown solution. The solution was heated at 6O0C for 2 hours and then stirred at ambient temperature for 18 hours. The mixture was cautiously treated with ethanol (5ml_) and water (5OmL) and then acidified to pH6 by the addition of 1 M aqueous hydrochloric acid (about 16OmL). The mixture was extracted with dichloromethane (3 x 10OmL) and the combined organics were washed with brine (2 x 10OmL) and evaporated to dryness to afford the title compound (34.6g, 159mmol, 93percent yield). 1H NMR (400 MHz, DMSO-d6) δ 1.06 - 1.20 (9H,m), 3.46 - 3.62 (6H,m), 4.08 (2H, q, J= 7.6 Hz), 4.77 (1 H, s). |
81% | With sodium hydride In tetrahydrofuran at 20℃; for 20.5 h; Heating / reflux | Ethyl 4,4-diethoxy-3-oxobutanoate (Scheme 1, A). To a stirring suspension of sodium hydride (5.12 g, 213 mmol) in anhydrous tetrahydrofuran (250 mL) at 500C under an argon atmosphere was added dropwise a mixture of ethyl acetate (15.3 mL, 156 mmol) and ethyl diethoxyacetate (25 mL, 142 mmol) over 30 min. Upon complete addition the reaction was brought to reflux for 4 hours before allowing to cool to ambient temperature with continued stirring for an additional 16 hours. The mixture was concentrated to approximately one-third of the original volume by rotary evaporation before quenching by the rapid addition to aqueous acetic acid (approximately 145 mL, 15percent v/v) at 00C followed by extraction with diethyl ether (4 x 100 mL). The combined organic extracts were washed sequentially with water (1 x 20 mL), a saturated sodium carbonate aqueous solution (3 x 50 mL), water (2 x 20 mL), brine (1 x 30 mL), then dried over MgSO4 and concentrated in vacuo to afford the desired ethyl 4,4- diethoxy-3-oxobutanoate (Scheme 1, A) as a clear yellow oil as a 4:1 mixture of keto-enol tautomers (25.05 g, 81percent). 1H NMR (300 MHz, CDCl3) δ 1.22 - 1.30 (m, 9H), 3.53 - 3.76 (m, 5.6H), 4.19 (q, J= 7.6 Hz, 2H), 4.67 (s, 0.8H), 4.92 (s, 0.2H), 5.45 (s, 0.2H), 11.88 (s, 0.2H). |
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