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CAS No. : | 885049-08-1 | MDL No. : | MFCD09999149 |
Formula : | C11H23ClN4O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HYZASXQVPHIDOS-UHFFFAOYSA-N |
M.W : | 278.78 | Pubchem ID : | 45789692 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.82 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 77.46 |
TPSA : | 91.44 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) : | -7.08 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.3 |
Log Po/w (WLOGP) : | 1.29 |
Log Po/w (MLOGP) : | 0.9 |
Log Po/w (SILICOS-IT) : | -0.36 |
Consensus Log Po/w : | 0.63 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.06 |
Solubility : | 2.44 mg/ml ; 0.00876 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.82 |
Solubility : | 0.422 mg/ml ; 0.00151 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.07 |
Solubility : | 23.9 mg/ml ; 0.0859 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.57 |
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 |
---|---|---|
88% | With sodium ethanolate In ethanol for 24h; Heating / reflux; | 12.12a Example 12: Preparation of 5-f5-f2-([l-fcyclopropylsulfonyl)ρiperidin-4- yllamino}pyrimidin-4-yl')imidazof2.1-biri.31thiazol-6-yl]-2-fluorophenoI12a: Preparation of tert-butyl 4-({4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,l- b][l,3]thiazol-5-yl]pyrimidin-2-yl}amino)piperidine-l-carboxylateA mixture of 3-(dimethylamino)- 1 -[6-(4-fluoro-3-methoxyphenyl)imidazo[2, 1 - b][l,3]thiazol-5-yl]prop-2-en-l-one (0.537 g, 1.55 mmol) and tert-butyl 4-[(Z)- amino(imino)methyl]amino}piperidine-l-carboxylate hydrochloride (0.650 g, 2.33 mmol) was diluted with 13 ml of absolute ethanol and treated with 1.35 eq. of a 21% w/w solution of sodium ethoxide in ethanol (780 μl) to form a reaction mixture. The reaction mixture was heated to reflux for 24 hours. Volatiles were removed in vacuo and the residue was taken up in 50 ml of ethyl acetate and 50 ml of water. The phases were separated and the aqueous phase was extracted with 50 ml of ethyl acetate. The combined organic extracts were washed with 100 ml of water, and then with a saturated sodium chloride solution (100 ml): The organic phase was dried with sodium sulfate, filtered and concentrated in vacuo, to give a brown oil. The product was purified by flash chromatography on silica gel (gradient 50% to 75% ethyl acetate in hexanes) to yield' 0.713 g of a pale yellow solid (88%). 400 MHz 1HNMR (DMSO-dβ at 6O0C) δ: 8.71 (br. s, IH), 8.11 (d, J= 5.5 Hz, IH), 7.45 (d, J= 4.3 Hz, IH), 7.35 (dd, J= 8.2, 2.0 Hz,,lH), 7.26 (dd, J = 11.3, 8.2 Hz, IH), 7.19-7.12 (m, 2H), 6.39 (d, J= 5.1 Hz, IH), 3.98-3.87 (m, 3H), 3.83 (s, 3H), 2.91 (t, J = 11.5 Hz, 2H), 1.94-1.87 (m, 2H), 1.47-1.35 (m, 2H), 1.42 (s, 9H). LCMS: 525 [M+H]. |
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