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CAS No. : | 135241-08-6 | MDL No. : | MFCD05990636 |
Formula : | C12H9ClO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YXHHYWLUQOYFSN-UHFFFAOYSA-N |
M.W : | 236.65 | Pubchem ID : | 971072 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.08 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 62.26 |
TPSA : | 46.53 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) : | -4.9 cm/s |
Log Po/w (iLOGP) : | 2.23 |
Log Po/w (XLOGP3) : | 4.01 |
Log Po/w (WLOGP) : | 2.99 |
Log Po/w (MLOGP) : | 2.84 |
Log Po/w (SILICOS-IT) : | 2.97 |
Consensus Log Po/w : | 3.01 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.16 |
Solubility : | 0.0162 mg/ml ; 0.0000685 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.69 |
Solubility : | 0.00484 mg/ml ; 0.0000204 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.2 |
Solubility : | 0.015 mg/ml ; 0.0000635 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.7 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 | UN#: | N/A |
Hazard Statements: | H302-H312-H332 | 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 |
---|---|---|
40% | With pyridine; at 20.0℃; for 6.0h; | the above-mentioned 4-chloro-1-hydroxy-naphthalene carboxylic acid methyl ester 32g of triflic anhydride 68g were dissolved and stirred at room temperature for 6 hours in 400ml of pyridine. 500ml After adding water, using a separatory funnel, and extracted with toluene 500ml. 3333 Further organic layer was washed with pure water three times, the use of dilute aqueous hydrochloric acid The organic layer was washed three times using aqueous sodium bicarbonate The organic layer was washed three times, then the organic layer was washed with pure water three times. The organic layer was collected and dried over anhydrous magnesium sulfate. After filtration over anhydrous magnesium sulfate, and concentrated using a rotary evaporator to obtain a crude product. 4--1-(((20g( 40% ) The crude product with heptane were recrystallized, thereby obtaining the following 4-chloro-1 - (((trifluoromethyl) sulfonyl) hydroxy) naphthalene carboxylate 20g (yield: 40%) |
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