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CAS No. : | 40283-46-3 | MDL No. : | MFCD06203554 |
Formula : | C4H4N2O2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZFMRDDYYJJCBKC-UHFFFAOYSA-N |
M.W : | 144.15 | Pubchem ID : | 315243 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 33.48 |
TPSA : | 104.45 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) : | -6.85 cm/s |
Log Po/w (iLOGP) : | 0.54 |
Log Po/w (XLOGP3) : | 0.47 |
Log Po/w (WLOGP) : | 0.43 |
Log Po/w (MLOGP) : | -0.95 |
Log Po/w (SILICOS-IT) : | 0.87 |
Consensus Log Po/w : | 0.27 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.37 |
Solubility : | 6.08 mg/ml ; 0.0422 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.23 |
Solubility : | 0.844 mg/ml ; 0.00586 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -0.28 |
Solubility : | 74.8 mg/ml ; 0.519 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.21 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
86% | With sodium hydroxide In tetrahydrofuran; waterReflux | To the solution of the thiazole ethyl ester (0.80 g, 4.32 mmol) in THF/water (2:1), NaOH was added (0.65 g, 16.3 mmol), and the reaction mixture was refluxed overnight. THF was removed under reduced pressure and afterward the reaction mixture was neutralized with 1 M HCl. The resulting precipitate 1 was filtered, washed with diethyl ether and dried overnight at 60 °C. Yield: 86percent;off-white crystals, mp 168-171 C (lit. [32] 172e173 °C). 1H NMR(400 MHz, DMSO-d6): d 7.81 (s, 1H, oxazol-H), 8.99 (br s, 2H, NH2)ppm. HRMS (ESI): m/z [M H] calcd for C4H5N2O2S 145.1475;found 145.1502. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
31.6% | Stage #1: With potassium hydrogencarbonate In 1,4-dioxane; methanol; water; toluene at 20℃; for 2 h; Stage #2: With 1-(chloromethyl)-4-fluoro-1,4-diazabicyclo[2.2.2]octane-1,4-diium tetrafluoroborate In 1,4-dioxane; methanol; water; toluene at 20℃; for 1 h; |
Synthesis of 5-Fluoro-thiazol-2-ylamine2-Amino-thiazole-5-carboxylic acid (2.16 g, 15 mmol) and KHCO3 (5.25 g, 52.5 mmol) were suspended in a mixture of water (7 ml), methanol (30 ml), dioxane (42 ml) and Toluene (42 ml). This was stirred at room temperature for 2 hours. Next, F-TEDA (9.3 g, 26.25 mmol) was added to the reaction vessel. This mixture was allowed to stir at room temperature for 1 hour. After this period, the reaction mixture was filtered and the filtrate was concentrated in vacuo to afford a dark residue. This material was purified by silica flash chromatography (DCM:THF, 8:2) to afford the product, 5-Fluoro-thiazol-2-ylamine (560 mg, 31.6percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
69% | Stage #1: With potassium phosphate In 1,4-dioxane; methanol; toluene at 20℃; for 2 h; Stage #2: With 1-(chloromethyl)-4-fluoro-1,4-diazabicyclo[2.2.2]octane-1,4-diium tetrafluoroborate In 1,4-dioxane; methanol; toluene at 20℃; for 0.5 h; Stage #3: With hydrogenchloride In 1,4-dioxane; methanol; toluene |
2-Amino-thiazole-5-carboxylic acid (8.64 g, 60 mmol) and K3P04 (13.04 g, 90 mmol) were suspended in a mixture of methanol (100 ml), dioxane (150 ml) and toluene (150 ml). This was stirred at room temperature for 2 hours. Next, F-TEDA (34.5 g, 97 mmol) was added to the reaction vessel. This mixture was allowed to stir at room temperature for 30 minutes. After this period, the reaction mixture was filtered through a silica gel plug, acidified with HC1 in dioxane, concentrated in vacuo and lyophilized for 12 hours to afford the product, 5-Fluoro-thiazol-2-ylamine HC1 salt (6.42 g, 69percent). |
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