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Limited Quantity | USD 15-60 |
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CAS No. : | 7356-41-4 | MDL No. : | MFCD00014356 |
Formula : | C10H12O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RSJMMLSDGNQOEO-UHFFFAOYSA-N |
M.W : | 180.20 | Pubchem ID : | 81817 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.3 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 49.44 |
TPSA : | 46.53 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) : | -5.74 cm/s |
Log Po/w (iLOGP) : | 1.66 |
Log Po/w (XLOGP3) : | 2.34 |
Log Po/w (WLOGP) : | 1.77 |
Log Po/w (MLOGP) : | 1.67 |
Log Po/w (SILICOS-IT) : | 2.04 |
Consensus Log Po/w : | 1.9 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.85 |
Log S (ESOL) : | -2.57 |
Solubility : | 0.479 mg/ml ; 0.00266 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.96 |
Solubility : | 0.199 mg/ml ; 0.00111 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.69 |
Solubility : | 0.368 mg/ml ; 0.00204 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.67 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P264-P270-P273-P280-P301+P312+P330-P305+P351+P338+P310-P501 | UN#: | 3261 |
Hazard Statements: | H302-H318-H412 | Packing Group: | Ⅲ |
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 |
---|---|---|
82% | With sodium hydroxide In water at 60℃; for 7h; | |
With sodium hydroxide | ||
With sodium hydroxide |
With sodium hydroxide Heating; | ||
With sodium hydroxide In water | General procedure for the synthesis of aryloxy acetic/propionicacids (2a-q and 3a-q) General procedure: Equimolar quantities of 2-chloro acetic acid/3-chloro propionicacid (0.05 mol) and appropriate phenol (1a-q) (0.05 mol) were taken in a conical flask, to which aqueous solution of NaOH(0.12 mol in 25 mL water) was slowly added with constant stirring.The solution was stirred for 2 h until the solution turned clear,brown or yellow and then the reaction mixture was evaporatedin a evaporating dish until the solid sodium salt was precipitated. The salt was isolated, dried, dissolved in water and acidified byadding con. HCl. The precipitated aryloxy acetic/propionic acidwas filtered and recrystallized from water or ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
67% | With dicyclohexyl-carbodiimide In diethyl ether for 14h; Ambient temperature; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | With dicyclohexyl-carbodiimide In ethyl acetate for 14h; Ambient temperature; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
57% | With dicyclohexyl-carbodiimide In chloroform for 14h; Ambient temperature; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
55% | With trichlorophosphate for 5h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium hydride In tetrahydrofuran for 12h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sulfuric acid |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
neben 2,5-Xylenol-methylether: 2,5-Xylenol, Betain, CaO, 190grad-255grad; | ||
2,5-Dimethyl-phenol, wss. NaOH, Chloressigsaeure, 100grad, 2 Std.; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With toluene-4-sulfonic acid at 25℃; for 2h; | |
With toluene-4-sulfonic acid at 25℃; for 3h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium hydroxide In water at 60℃; for 8h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
86% | With bis-(2-oxo-3-oxazolidinyl)phosphoryl chloride; triethylamine In dichloromethane at 0 - 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 85 percent / p-toluenesulfonic acid / 2 h / 25 °C 2: 65 percent / 24 h / 90 °C | ||
Multi-step reaction with 2 steps 1: p-toluenesulfonic acid / 3 h / 25 °C 2: 65 percent / 24 h / 90 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 86 percent / Et3N; bis(2-oxo-3-oxazolidinyl)phosphinic chloride / CH2Cl2 / 0 - 20 °C 2: 91 percent / aq. LiOH / tetrahydrofuran; methanol / 45 - 60 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: trichlorophosphate / 0.5 h / 75 °C 1.2: 4 h / Reflux 2.1: acetic acid / 1 h / Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: trichlorophosphate / 0.5 h / 75 °C 1.2: 4 h / Reflux 2.1: acetic acid / 1 h / Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: 2,5-dimethylphenoxyacetic acid; thiosemicarbazide With trichlorophosphate at 75℃; for 0.5h; Stage #2: In water for 4h; Reflux; | General procedure for the preparation of 2-((phenoxy orsubstituted phenoxy)methyl/ethyl)-1,3,4-thiadiazol-5-amines (4a-qand 5a-q) General procedure: A mixture of benzoic acid (50 mmol), N-aminothiourea(50 mmol) and POCl3 (13 mL) was heated at 75 C for 0.5 h. Themixture was cooled to which water (10 mL) was added and thereaction mixture was refluxed for 4 h. The mixture was cooled and pH was adjusted to 8.0 by adding 50% sodium hydroxide solution.The separated solid was filtered and recrystallized from ethanolto give desired compounds. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
42% | Stage #1: 2,5-dimethylphenoxyacetic acid With 1,1'-carbonyldiimidazole In dichloromethane at 20℃; for 0.5h; Inert atmosphere; Stage #2: tert-butyl 3-(4-[hydrazinyl(thioxo)acetyl]amino}phenyl)propanoate In dichloromethane at 20℃; for 16h; Inert atmosphere; Further stages; | General procedure for the preparation of compounds 4a-uand 5a-q General procedure: To a solution of the respective carboxylic acid (8a-u or 9,0.5 mmol) in DCM (4 mL) carbonyl-1,10-diimidazole (0.55 mmol,90 mg) was added and the mixture was stirred at r. t. for 30 min. Tothe resulting solution of the carboxylic acid imidazolide, respectivethiohydrazide (7 or 10a-q) was added and the reaction mixturewasstirred at r. t. for 16 h. The solvent was removed in vacuo, the residuewasdissolved in glacial acetic acid (3 mL) and the solutionwasheated at reflux for 30 min. It was then cooled down to r. t., pouredinto water (50 mL), the resulting precipitate was collected byfiltration and dried in vacuo. It was then combined with 4 M solutionof HCl in 1,4-dioxane (5 mL); the mixture was stirred at r. t.for 16 h and poured into water (50 mL). The precipitate wascollected by filtration, washed with water and air-dried to providethe title compounds in yields indicated. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | With dmap; dicyclohexyl-carbodiimide In dichloromethane at 20℃; for 12h; | General procedure for preparation of compoundsM1-M16 General procedure: Fibiric acids derivatives L1-L16 (0.015 mol), podophyllotoxin(0.01 mol), 4-dimethyaminopyridine (DMAP) (0.001mol) and N,N-dicyclohexylcarbodiimide (DCC) (0.02 mol)were dissolved in dichloromethane (30 mL) and stirred for12 h at room temperature. Then, a proper amount of silicagel were added and the solvent was condensed by vacuumconcentration. Finally, the target compounds were collectedby column chromatography (V(acetone): V(dichloromethane)= 1: 50). Chemical structures of the targetcompounds (M1-M16) were shown in Fig. 2. All the targetcompounds were reported for the first time. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
32% | Stage #1: 2,5-Dimethylphenol; isobutyl 2-bromoacetate With potassium carbonate In acetonitrile at 82℃; for 12h; Sealed tube; Inert atmosphere; Stage #2: With sodium hydroxide In acetonitrile at 100℃; for 24h; Sealed tube; Inert atmosphere; | 4.3. General procedure for synthesis of 4a-d General procedure: To a 6 dram vial was added esters 3a-d, followed byK2CO3(2.5eq) 2,5-dimethylphenol (1 eq), and MeCN (2 mL)and the reactionheated to 82 C for 12 h. After cooling to 25 C,1MNaOH (2 mL)wasadded and the reaction heated to 100 C for 24 h. The resulting mixture was then partitioned between EtOAc (5 mL) and brine(10 mL) and the organic phase dried withMgSO4and evaporated byrotary evaporation. The resulting residue was purified by silicachromatography (10e20% EtOAc in hexanes). |
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