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CAS No. : | 152300-59-9 | MDL No. : | MFCD06798219 |
Formula : | C6H8N2O2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FJFZZDZSPYBKBD-UHFFFAOYSA-N |
M.W : | 172.21 | Pubchem ID : | 19017671 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 42.6 |
TPSA : | 93.45 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) : | -6.14 cm/s |
Log Po/w (iLOGP) : | 1.79 |
Log Po/w (XLOGP3) : | 1.71 |
Log Po/w (WLOGP) : | 0.91 |
Log Po/w (MLOGP) : | -0.16 |
Log Po/w (SILICOS-IT) : | 1.5 |
Consensus Log Po/w : | 1.15 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.12 |
Solubility : | 1.3 mg/ml ; 0.00753 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.29 |
Solubility : | 0.0887 mg/ml ; 0.000515 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.41 |
Solubility : | 6.67 mg/ml ; 0.0387 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.32 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
95% | With dmap; In pyridine; at 20.0℃; for 24.0h; | 4-Amino-5-thiazolecarboxylic acid ethyl ester (0.00665 mol) was dissolved in pyridine (15 ml). N,lambda/-Dimethyl-4-pyridinamine (0.00016 mol) was added to the solution and subsequently 4-fluorobenzoyl chloride (0.00732 mol) was added dropwise. The reaction mixture was stirred for 24 hours at room temperature and was then poured out in H2O (25 ml). The precipitate was filtered off, washed with H2O and dried (on air). Yield: 1.85 g of intermediate 59 (95 %). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With hydrogenchloride; zinc; In ethanol; water; for 4.0h;Reflux; | 1. 40 g of 4-amino-2-(methylthio)thiazole-5-carboxylic acid ethyl ester is dissolved in 500 ml of ethanol, add 50ml concentrated hydrochloric acid and add 35g zinc powder in batches while stirring. The temperature was raised to reflux for 4 hours. Use thin layer chromatography (TLC developing solvent: ethyl acetate: petroleum ether = 1: 1) to judge that the reaction of the raw materials is complete and obtain a neutralization solution;2. The neutralization solution is filtered, and the filter cake is washed 2 to 3 times with 50 ml of ethanol. The combined filtrates were concentrated under reduced pressure to obtain a concentrate;3. Add 250ml of dichloromethane and 250ml of water to the shrinkage, stir, separate, and take the organic phase;4. The organic phase was washed with a saturated sodium chloride solution, dried over anhydrous sodium sulfate, concentrated under reduced pressure at 30 C in a water bath, and recrystallized from 120 ml of isopropanol to obtain 28 g of ethyl 4-aminothiazole-5-carboxylic acid, yield 90%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With copper(I) bromide; In acetonitrile; at 60.0℃; for 0.5h; | Add 10.6g of cuprous bromide to a 250ml three-necked flask, add 100ml of acetonitrile and 6.9g of isoamyl nitrite,Heat to 60 C and add 28 g of <strong>[152300-59-9]ethyl 4-aminothiazole-5-carboxylic acid</strong> in portions.After the reaction was completed for 30 minutes, the reaction solution was cooled to room temperature after the reaction of the raw materials was completed; |
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