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CAS No. : | 137520-99-1 | MDL No. : | MFCD05156546 |
Formula : | C9H9Cl2NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MQWSYHGBLOKYSU-UHFFFAOYSA-N |
M.W : | 234.08 | Pubchem ID : | 849398 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 55.31 |
TPSA : | 39.19 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) : | -5.34 cm/s |
Log Po/w (iLOGP) : | 2.58 |
Log Po/w (XLOGP3) : | 3.36 |
Log Po/w (WLOGP) : | 2.87 |
Log Po/w (MLOGP) : | 2.11 |
Log Po/w (SILICOS-IT) : | 3.3 |
Consensus Log Po/w : | 2.84 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.53 |
Solubility : | 0.0695 mg/ml ; 0.000297 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.86 |
Solubility : | 0.0322 mg/ml ; 0.000138 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.13 |
Solubility : | 0.0172 mg/ml ; 0.0000736 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.07 |
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 |
---|---|---|
26% | at 80℃; for 23 h; | A mixture of 3,5-dichloro-6-methyl-[1 ,4]oxazin-2-one (45.5 g, 253 mmol) and ethyl propiolate (74.4 g, 758 mmol) in toluene (135 mL) is stirred under nitrogen at 80 0C for 23 h. The reaction is then cooled down to room temperature and the solvents are removed by rotary evaporation. The residue is treated with hexanes (400 mL), and the somewhat cloudy solution is decanted from a dark red residue containing undesired impurities. The hexanes are removed by rotary evaporation. The crude is then cooled to 0 0C, and the flask is swirled occasionally until the crude oil solidifies. The solid is then washed with small amounts of pentane. The cooled filtrate is filtered again, resulting in removal of additional yellow solid, which is the undesired regioisomer (16 g). The filtrate is then concentrated down to dryness by rotary evaporation and purified by silica gel chromatography (9:1 heptane / dichloromethane) to yield a clear liquid which solidifies upon standing (15.4 g, 65.8 mmol, 26percent). MS(ESI) m/z 234.16 (M+1 ). 1H NMR (400 MHz, CDCI3) δ ppm 7.55 (s, 1 H), 4.39 (q, J=7.07 Hz, 2 H), 2.53 (s, 3 H), 1.39 (t, J=7.14 Hz, 3 H). |
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