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CAS No. : | 79221-15-1 | MDL No. : | MFCD09028430 |
Formula : | C7H10N2O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LACXTUNIUGNJDW-UHFFFAOYSA-N |
M.W : | 170.17 | Pubchem ID : | 12753431 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.43 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 41.96 |
TPSA : | 78.35 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.67 cm/s |
Log Po/w (iLOGP) : | 1.83 |
Log Po/w (XLOGP3) : | 0.94 |
Log Po/w (WLOGP) : | 0.75 |
Log Po/w (MLOGP) : | -0.23 |
Log Po/w (SILICOS-IT) : | 0.7 |
Consensus Log Po/w : | 0.8 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.6 |
Solubility : | 4.3 mg/ml ; 0.0253 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.17 |
Solubility : | 1.15 mg/ml ; 0.00673 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.74 |
Solubility : | 3.08 mg/ml ; 0.0181 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.53 |
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 |
---|---|---|
320 mg | Stage #1: With hydroxy-tosyloxyiodobenzene In acetonitrile at 25 - 80℃; for 2.33333 h; Stage #2: at 80℃; for 0.2 h; |
[0454] A solution of the ethyl acetoacetate (1 g, 6.07 mmol) in acetonitrile (10 ml) was treated with hydroxy-tosyloxyiodobenzene (2.85 g, 7.28 mmol, 1.2 equiv) and the mixture was stirred at room temperature (˜25° C.) for about 20 min and then heated at about 80° C. for about 2 hours. Urea (0.43 g, 7.28 mmol, 1.2 equiv) was added and the reaction mixture was heated at about 80° C. for about 16 hours. After completion of the reaction, the acetonitrile was removed and the residue partitioned between 5percent aq. Sodium bicarbonate solution and ethyl acetate. The combined organics were dried over sodium sulphate and concentrated. The crude compound was taken up in 6 N HCl solution and extracted with ether. The acidic portion was neutralized with solid Sodium bicarbonate under ice-cooled condition and the resultant solid was filtered under vacuum to afford the product (320 mg) [0455] EIMS m/z 170.84 [M+H]+ |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
5% | for 36 h; Reflux | Step 1: Preparation of ethyl 2-amino-4-methyloxazole-5-carboxylate To a solution of ethyl 2-chloro-3-oxobutanoate (20g, 12.1mmol) and urea (24g, (0259) 50.0mmol) in methanol (120ml) was heated to reflux for 36h. The solid obtained was filtered suspended in 2N sodium hydroxide and extracted with ethyl acetate. The organic layer was dried over Na2S04 and concentrated under reduced pressure to obtain the title compound (1.8g, 5percent). 1HNMR (DMSO-d6), (300MHz): 57.43(s, 2H), 4.18(q, 2H), 2.22(s, 3H), 1.24(t, 3H) LCMS: 97.75percent, m/z = 171.2 (M+1) |
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