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CAS No. : | 82554-18-5 | MDL No. : | MFCD08669569 |
Formula : | C4Cl2N2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HXWDCGDBOAECIP-UHFFFAOYSA-N |
M.W : | 179.03 | Pubchem ID : | 15576359 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 36.85 |
TPSA : | 64.92 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.31 cm/s |
Log Po/w (iLOGP) : | 1.75 |
Log Po/w (XLOGP3) : | 2.93 |
Log Po/w (WLOGP) : | 2.32 |
Log Po/w (MLOGP) : | 0.35 |
Log Po/w (SILICOS-IT) : | 3.45 |
Consensus Log Po/w : | 2.16 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.21 |
Solubility : | 0.111 mg/ml ; 0.000621 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.95 |
Solubility : | 0.0199 mg/ml ; 0.000111 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.61 |
Solubility : | 0.438 mg/ml ; 0.00245 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.93 |
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 |
---|---|---|
91% | With N-ethyl-N,N-diisopropylamine; In ethanol; at 70.0℃; for 0.5h; | Example 10: Synthesis of 4-[4-(2,4-dichlorophenyl)-5-(4H-l,2,4-triazol-3-ylH,3-thiazol- 2-yl]morpholine (Compound 1-1); MorpholineH2SO4 XXXVl xxxvii XXXVUl XXXX <n="63"/>[00208] Step 1: Synthesis of 4-chloro-2-morpholin-4-yl-l,3-thiazo-e-5-carbonitrile; [00209] <strong>[82554-18-5]2,4-dichloro-5-cyanothiazole</strong> (1.26 g, 0.00704 mol) and N,N-diisopropylethylamine (3.68 mL, 0.0211 mol) were dissolved in ethanol at 70 0C. Morpholine (0.614 mL, 0.0704 mol) was added to the hot solution and the mixture was stirred for 30 minutes, cooled down to rt, diluted with water (50 mL) and the formed precipitate was collected to give the title compound (1.55g, 91%). LCMS: (FA) ES+, 230. 1H NuMR (300MHz, J6-DMSO) delta: 3.71-3.67 (m, 4H), 3.52-3.48 (m, 4H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
69% | With acetic acid; zinc; at 20.0℃;Inert atmosphere; | [00268] 2,4-Dichloro-thiazole-5-carbonitrile (10.0 g, 55.86 mmol) was dissolved in acetic acid (100 mL) then treated with zinc powder (10.96 g, 167.57 mmol) and allowed to stir for 2 days under nitrogen at room temperature. A further 4 g of zinc was added followed by acetic acid (10 mL) and this was left to stir overnight. A further 2 g of zinc, followed by acetic acid (10 mL) was added and the mixture allowed to stir at room temperature for 48 h. The mixture was then filtered through celite, washing with methanol (300 mL) and the filtrate concentrated under reduced pressure. Ethyl acetate was added (150 mL) and the residue triturated to form an off-white solid. This was removed by filtration and washed with further EtOAc (100 mL). The filtrate was concentrated under reduced pressure to afford a brown oil which was purified by flash chromatography on silica gel, eluting with 0-20% EtOAc/cyclohexane to afford the title compound (5.57 g, 69%) as a white solid. LCMS: RT 3.18 min, Ml 145, Method (4LCMS1 ); NMR (400 MHz, DMSO-cf6) delta 9.45 (s, 1 H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; In diethyl ether; toluene; at 40.0℃; for 4.0h; | A mixture of <strong>[82554-18-5]2,4-dichlorothiazole-5-carbonitrile</strong> (1.00 g, 5.59 mmol), dimethylzinc (1M in Et20) (8.8 mL, 8.80 mmol), and Pd(dppf)C12CH2C12 (911 mg, 1.12 mmol) in toluene (30 mL) was stirred for 4 h at 40 C. The reaction was quenched by the addition of 20 mL of water. The resulting mixture was extracted with EtOAc (3 x 20 mL). The organic layers were combined, dried over anhydrous sodium sulfate, filtered, and concentrated under vacuum. Purification by silica gel chromatography (eluting with 1:5 EtOAc/pet. ether) afforded 4-chloro-2-methylthiazole- 5-carbonitrile as a light yellow solid. MS: (ESI, m/z): 159 [M+H]t |
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