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CAS No. : | 72850-52-3 | MDL No. : | MFCD02956778 |
Formula : | C7H5ClF3NO2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RLZUPBSTNNZDDH-UHFFFAOYSA-N |
M.W : | 259.63 | Pubchem ID : | 1235240 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.43 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 48.21 |
TPSA : | 67.43 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) : | -5.48 cm/s |
Log Po/w (iLOGP) : | 2.64 |
Log Po/w (XLOGP3) : | 3.39 |
Log Po/w (WLOGP) : | 4.14 |
Log Po/w (MLOGP) : | 1.71 |
Log Po/w (SILICOS-IT) : | 4.0 |
Consensus Log Po/w : | 3.18 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.57 |
Solubility : | 0.0702 mg/ml ; 0.00027 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.49 |
Solubility : | 0.0085 mg/ml ; 0.0000327 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -3.28 |
Solubility : | 0.136 mg/ml ; 0.000524 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.81 |
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 |
---|---|---|
71% | With copper dichloride In acetonitrile at 20 - 50℃; | Preparation 10Ethyl 2-chloro-4-(trifluoromethyl)thiazole-5-carboxylate; Slowly treat a 0 0C mixture Of CuCl2 (671 mg, 4.99 mmol) and isopentyl nitrite (732 mg, 6.24 mmol) in acetonitrile (10 mL) with ethyl 2-amino-4- (trifluoromethyl)thiazole-5-carboxylate (1.0 g, 4.16 mmol). Stir the resulting mixture at ambient temperature for 1 h. Heat to 50 0C for 1 h. Remove most of the solvents, and pour into a mixture of ice and concentrated HCl. Extract with CH2Cl2. Wash the organic layer with brine, dry over Na2SO4, filter, and concentrate under reduced pressure. Purify the resulting residue by flash silica gel chromatography (20: 1 hexanes: EtOAc) to give the title compound (762 mg, 71percent). 1H NMR (300 MHz, DMSO-d6) δ 1.26 (t, J = 7.0 Hz, 3H), 4.31 (q, J = 7.0 Hz, 2H). |
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