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CAS No. : | 52009-53-7 | MDL No. : | MFCD00084944 |
Formula : | C9H9ClO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YSEIYOHXERRMNN-UHFFFAOYSA-N |
M.W : | 216.62 | Pubchem ID : | 2774976 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 51.4 |
TPSA : | 55.76 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.19 cm/s |
Log Po/w (iLOGP) : | 1.57 |
Log Po/w (XLOGP3) : | 2.02 |
Log Po/w (WLOGP) : | 2.06 |
Log Po/w (MLOGP) : | 1.63 |
Log Po/w (SILICOS-IT) : | 1.89 |
Consensus Log Po/w : | 1.83 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.57 |
Solubility : | 0.577 mg/ml ; 0.00266 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.82 |
Solubility : | 0.329 mg/ml ; 0.00152 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.65 |
Solubility : | 0.485 mg/ml ; 0.00224 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.91 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H319 | 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 |
---|---|---|
58% | Stage #1: With boron tribromide In dichloromethane at 0 - 20℃; for 3.5 h; Stage #2: With hydrogenchloride In dichloromethane; waterCooling with ice |
Example 1; Synthesis of Compound (I-1); Step (1) Compound 1--> Compound 2; A suspension of Compound 1 (10.83 g, 50 mmol) in dichloromethane (100 mL) was cooled to 0°C, and then BBr3 (18.91 ml, 200 mmol) was added drop-wise thereto over 15 minutes. It was stirred at 0 °C for 15 minutes and then at room temperature for 3 hours. The reaction mixture was poured into 2M hydrochloric acid containing ice, followed by adding AcOEt and THF thereto, and then dichloromethane was evaporated under reduced pressure, subsequently separating the solution. The organic layer was washed with water two times, washed with saturated brine, and then dried over MgSO4. MgSO4 was removed by filtration, and then concentration and drying in vacuo yielded Compound 2 as a pale orange powder (5.46g, 58percent yield). |
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