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CAS No. : | 57626-37-6 | MDL No. : | MFCD01060560 |
Formula : | C9H10N2O2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NSUFDDBQLKSSIN-UHFFFAOYSA-N |
M.W : | 210.25 | Pubchem ID : | 671011 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 8 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 54.12 |
TPSA : | 71.84 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.58 cm/s |
Log Po/w (iLOGP) : | 2.36 |
Log Po/w (XLOGP3) : | 2.82 |
Log Po/w (WLOGP) : | 1.88 |
Log Po/w (MLOGP) : | 0.94 |
Log Po/w (SILICOS-IT) : | 2.23 |
Consensus Log Po/w : | 2.05 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.15 |
Solubility : | 0.151 mg/ml ; 0.000716 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.99 |
Solubility : | 0.0217 mg/ml ; 0.000103 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.23 |
Solubility : | 1.24 mg/ml ; 0.00589 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.71 |
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 |
---|---|---|
82% | at 90℃; for 6 h; | 2-Aminothiazole (3.00 g, 29.99 mmol) and 2-chloroethylacetoacetate(4.96 mL, 35.99 mmol) were taken in 1,2-dimethoxyethane(30 mL) and heated at 90 C for 6 h. The reactionmixture was concentrated under reduced pressure, diluted withEtOAc (80 mL), washed the organic layer with H2O (3 30 mL).The separated organic layer was dried over anhyd Na2SO4 and concentratedunder vacuo to get crude compound. The crude compoundwas purified by column chromatography using 20percent EtOAcin Hexanes as eluent to get ethyl 6-methylimidazo[2,1-b]thiazole-5-carboxylate (2a) (5.20 g, 82percent) as an Off-white solid. ESIMSshowed 211 [M+H]+ and carried to next step. |
26% | at 80℃; for 24 h; | [001195] (i) Production of ethyl 6-methylimidazo[2,l-b][l,3]thiazole-5-carboxylate[001196] A mixture of l,3-thiazol-2-amine (10 g, 100 mmol), ethyl 2-chloro-3-oxobutanoate (16 g, 100 mmol) and ethanol (100 mL) was stirred at 800C for 1 day. The reaction mixture was concentrated under reduced pressure, saturated aqueous sodium bicarbonate solution was added to the obtained residue, and the mixture was extracted with ethyl acetate. The collected organic layer was washed with saturated brine and dried over anhydrous magnesium sulfate. The insoluble material was filtered off, and the filtrate was concentrated under reduced pressure. The obtained residue was purified by silica gel column chromatography (ethyl acetate/hexane=20/80- 50/50) and washed with diisopropyl ether to give the title compound (5.5 g, 26percent) as a colorless solid.[001197] 1H-NMR (DMSO-d6, 300 MHz) 5 1.34 (3H, t, J = 7.2 Hz), 2.51 (3H, s), 4.33 (2H, q, J = 7.2Hz), 7.44 (IH, d, J = 4.3 Hz), 8.08 (IH, d, J = 4.3 Hz). |
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