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CAS No. : | 13719-61-4 | MDL No. : | MFCD11845925 |
Formula : | C8H7ClO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FPQKZTTXKWGJRN-UHFFFAOYSA-N |
M.W : | 170.59 | Pubchem ID : | 12927838 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 43.33 |
TPSA : | 26.3 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) : | -5.52 cm/s |
Log Po/w (iLOGP) : | 1.96 |
Log Po/w (XLOGP3) : | 2.57 |
Log Po/w (WLOGP) : | 2.16 |
Log Po/w (MLOGP) : | 1.71 |
Log Po/w (SILICOS-IT) : | 2.61 |
Consensus Log Po/w : | 2.2 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.79 |
Solubility : | 0.278 mg/ml ; 0.00163 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.77 |
Solubility : | 0.289 mg/ml ; 0.0017 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.08 |
Solubility : | 0.141 mg/ml ; 0.000824 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.27 |
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 |
---|---|---|
49% | With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione In acetonitrile at 80℃; for 2 h; | EEE-2 in CH3 CN (120 mL) at 25°C (3.63 g,To a solution of 16.16 mmol) was added IBX (17.7 g, 63.1 mmol).The resulting mixture was heated at 80 °C for 2 hours.The reaction mixture was cooled to 25 °C, filtered and washed with DCM (50 mL).The combined filtrate is concentrated to provide the crude material, which is obtained by ISCO, 80 g, EtOAc/petroleum ether = 17percent) Purified to EEE-3 as a white solid(1.76 g, 49percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
17 g | Stage #1: With n-butyllithium In tetrahydrofuran at -78℃; for 2 h; Stage #2: at -78 - 20℃; |
20g of 4-chloroanisole was added into 230ml of tetrahydrofuran, cooled to -78 ° C, 130ml of 2.5M n-butyllithium was added and the mixture was stirred for 2 hours.N, N-dimethylformamide was added, and the mixture was naturally warmed to room temperature and stirred overnight, 1N hydrochloric acid was added,Ethyl acetate was added, the mixture was extracted, the organic phase was collected, dried and concentrated to give 17 g of 2-chloro-5-methoxybenzaldehyde. |
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