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[ CAS No. 96562-58-2 ] {[proInfo.proName]}

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Chemical Structure| 96562-58-2
Chemical Structure| 96562-58-2
Structure of 96562-58-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 96562-58-2 ]

CAS No. :96562-58-2 MDL No. :MFCD00274087
Formula : C10H12O4 Boiling Point : -
Linear Structure Formula :- InChI Key :UUYSCNGPNOYZMC-SSDOTTSWSA-N
M.W : 196.20 Pubchem ID :2733752
Synonyms :

Calculated chemistry of [ 96562-58-2 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.66
TPSA : 55.76 Ų

Pharmacokinetics

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) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 1.86
Log Po/w (WLOGP) : 1.33
Log Po/w (MLOGP) : 1.09
Log Po/w (SILICOS-IT) : 1.29
Consensus Log Po/w : 1.51

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.28
Solubility : 1.03 mg/ml ; 0.00523 mol/l
Class : Soluble
Log S (Ali) : -2.65
Solubility : 0.437 mg/ml ; 0.00223 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.08
Solubility : 1.64 mg/ml ; 0.00834 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.2

Safety of [ 96562-58-2 ]

Signal Word:Danger Class:8
Precautionary Statements:P273-P280-P305+P351+P338 UN#:1759
Hazard Statements:H318-H412 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 96562-58-2 ]

* 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.

  • Downstream synthetic route of [ 96562-58-2 ]

[ 96562-58-2 ] Synthesis Path-Downstream   1~35

  • 1
  • [ 3731-51-9 ]
  • [ 96562-58-2 ]
  • 2-(4-hydroxy-phenoxy)-<i>N</i>-pyridin-2-ylmethyl-propionamide [ No CAS ]
  • 2
  • [ 3731-52-0 ]
  • [ 96562-58-2 ]
  • 2-(4-hydroxy-phenoxy)-<i>N</i>-pyridin-3-ylmethyl-propionamide [ No CAS ]
  • 3
  • [ 3731-53-1 ]
  • [ 96562-58-2 ]
  • 2-(4-hydroxy-phenoxy)-<i>N</i>-pyridin-4-ylmethyl-propionamide [ No CAS ]
  • 4
  • [ 2620-50-0 ]
  • [ 96562-58-2 ]
  • <i>N</i>-benzo[1,3]dioxol-5-ylmethyl-2-(4-hydroxy-phenoxy)-propionamide [ No CAS ]
  • 5
  • [ 765-30-0 ]
  • [ 96562-58-2 ]
  • <i>N</i>-cyclopropyl-2-(4-hydroxy-phenoxy)-propionamide [ No CAS ]
  • 6
  • [ 2516-47-4 ]
  • [ 96562-58-2 ]
  • <i>N</i>-cyclopropylmethyl-2-(4-hydroxy-phenoxy)-propionamide [ No CAS ]
  • 7
  • [ 18671-97-1 ]
  • [ 96562-58-2 ]
  • [ 76578-71-7 ]
  • 8
  • [ 96562-58-2 ]
  • 2-[4-(6-chloro-quinoxalin-2-yloxy)-phenoxy]-<i>N</i>-pyridin-3-ylmethyl-propionamide [ No CAS ]
  • 9
  • [ 96562-58-2 ]
  • 2-[4-(6-chloro-quinoxalin-2-yloxy)-phenoxy]-<i>N</i>-cyclopropylmethyl-propionamide [ No CAS ]
  • 10
  • [ 96562-58-2 ]
  • 2-[4-(6-chloro-quinoxalin-2-yloxy)-phenoxy]-<i>N</i>-pyridin-4-ylmethyl-propionamide [ No CAS ]
  • 11
  • [ 96562-58-2 ]
  • 2-[4-(6-chloro-quinoxalin-2-yloxy)-phenoxy]-<i>N</i>-pyridin-2-ylmethyl-propionamide [ No CAS ]
  • 12
  • [ 96562-58-2 ]
  • <i>N</i>-benzo[1,3]dioxol-5-ylmethyl-2-[4-(6-chloro-quinoxalin-2-yloxy)-phenoxy]-propionamide [ No CAS ]
  • 13
  • [ 96562-58-2 ]
  • 2-[4-(6-chloro-benzooxazol-2-yloxy)-phenoxy]-<i>N</i>-cyclopropyl-propionamide [ No CAS ]
  • 14
  • [ 96562-58-2 ]
  • 2-[4-(6-chloro-benzooxazol-2-yloxy)-phenoxy]-<i>N</i>-cyclopropylmethyl-propionamide [ No CAS ]
  • 15
  • [ 96562-58-2 ]
  • 2-[4-(6-chloro-benzooxazol-2-yloxy)-phenoxy]-<i>N</i>-pyridin-4-ylmethyl-propionamide [ No CAS ]
  • 16
  • [ 96562-58-2 ]
  • 2-[4-(6-chloro-benzooxazol-2-yloxy)-phenoxy]-<i>N</i>-pyridin-3-ylmethyl-propionamide [ No CAS ]
  • 17
  • [ 96562-58-2 ]
  • 2-[4-(6-chloro-benzooxazol-2-yloxy)-phenoxy]-<i>N</i>-pyridin-2-ylmethyl-propionamide [ No CAS ]
  • 18
  • [ 96562-58-2 ]
  • <i>N</i>-benzo[1,3]dioxol-5-ylmethyl-2-[4-(6-chloro-benzooxazol-2-yloxy)-phenoxy]-propionamide [ No CAS ]
  • 19
  • [ 111842-06-9 ]
  • [ 96562-58-2 ]
YieldReaction ConditionsOperation in experiment
96% (94-95% enantiomeric excess) With hydrogenchloride; In methanol; Example 21 Methyl (R)-2-(4-hydroxyphenoxy)propionate A mixture of 45 g (189 mmol) of methyl (R)-2-(4-acetoxyphenoxy)propionate (enantiomeric excess 94-95%), 135 ml of methanol and 2.5 ml of methanol saturated with gaseous hydrogen chloride was refluxed for 5 h and subsequently concentrated. The crude product was purified by distillation at 140 C. under 0.1 mbar. Yield: 96% (94-95% enantiomeric excess).
YieldReaction ConditionsOperation in experiment
56% (b) Methyl (R)-2-(4-hydroxyphenoxy)propanoate (MHPOP) To a mixture of (R)-2-(hydroxyphenoxuy)propanoic acid (0.15 mole) in 2,2-dimethoxypropane (0.2 mole) was added conc-HCl (0.5 ml). After stirring for 4 hours the reaction mixture was diluted with dichloromethane, washed with satureated-NaHCO3, stirred with activated charcoal, dried and the solvent removed. The residual brown oil was distilled to give MHPOP (yield 56%; SOR +40,c=10). The results of IR, 1 H-NMR, mass spectroscopy and elemental analysis were consistent with the assigned structure.
  • 21
  • [ 96-34-4 ]
  • [ 96562-58-2 ]
  • [ 1412737-21-3 ]
YieldReaction ConditionsOperation in experiment
With disodium hydrogen phosphate; potassium carbonate; sodium iodide; In acetone; for 10h;Reflux; H2L (scheme 1) was synthesized by a two-step procedure. In the first step, methylchloroacetate (18 g, 163 mmol) was dropped into a mixture of methyl R-(th)-2-(4-hydroxyphenoxy)propionate (21.6 g, 110 mmol), anhydrous K2CO3 (64 g, 463 mmol), sodium iodide (16 g, 107 mmol), and disodium hydrogen phosphate (5 g, 35.4 mmol) inanhydrous acetone (350 mL). After refluxing for 10 h, the mixture was filtered toremove unreacted K2CO3. Acetone was then distilled off and product was obtained.
  • 22
  • [ 96562-58-2 ]
  • [Cu(L)(bipy)(H2O)] [ No CAS ]
  • 23
  • [ 96562-58-2 ]
  • Cu2(L)2(phen)4(H2O)13 [ No CAS ]
  • 24
  • [ 96562-58-2 ]
  • [ 1376513-78-8 ]
  • 25
  • [ 576-24-9 ]
  • [ 96562-58-2 ]
  • [ 1434518-91-8 ]
YieldReaction ConditionsOperation in experiment
83% Example 8. General procedure for the synthesis of chiral (R&S) versions of 2-(substituted phenoxy, 1-naphthalenyloxy propanoic/butanoic acids (7) via Mitsonobu reaction. Exemplified for (S)-2-(2, 3-dichlorophenoxy) propanoic acid (R2 2, 3-di-Cl-ph, R3 (S?) Me, Y=O?).A compound of 2, 3-dichlorophenol 5 (150 mg, 0.92 mmol) was dissolved in anhydrous DCM (6 mL) under N2 atmosphere and then added Methyl (R)-(+)-2-(4- hydroxyphenoxy)propionate (143.7 mg, 1.38 mmol). At 0 C, PPh3 (289.4 mg, 1.10 mmol) was added portions wise and stirred it for 10 minutes. After that DEAD (240 mg, 1.37 mmol) was added slowly, stirred it for 24 h at room temperature. The corresponding mixture was extracted with DCM and brine solution. The organic layers were collected and dried over MgSO4, filtered and concentrated. Crude product was isolated by column on silica using ethyl acetate/n-hexane (5:90) to yielded (S)-2-(2, 3-dichlorophenoxy) propanoate 6 (R4=Me) (180 mg, 0.76mmol, 83%) as a colour less liquid.To this ester (180 mg, 0.72 mmol) was hydrolysed by THF: 3 N HC1 (2:8), refluxed at 70 C for 6 h. The reaction mixture was cooled to room temperature then extracted with DCM and washed with brine solution. Organic layers were dried on anhydrous MgSO4, filtered, concentrated and purified by silica gel column chromatography using ethyl acetate/n-hexane (60:40) to afford (S)-2-(2, 3-dichlorophenoxy) propanoic acid 7 (110 mg, 62%) as a white solid. ?HNMR(CDC13, 400 MHz) oe l.51(d,J= 7.2 Hz, 3H), 4.27 (q,J= 7.2 Hz, 1H), 7.16-7.24 (m, 2H), 7.37 (dd, J1 = 3.6 Hz, J2 = 1.6 Hz, 1H).
  • 26
  • [ 60075-04-9 ]
  • [ 105118-15-8 ]
  • [ 96562-58-2 ]
YieldReaction ConditionsOperation in experiment
86.5%; 88.4% With Aspergillus oryzae WZ007; sodium hydroxide; In water; at 35℃;pH 7.0;Enzymatic reaction; Add 20g (0.102mol) to a 500mL four-necked flask(R,S)-2-(4-hydroxyphenoxy)methyl propionate and 200 mL of water,Stir and squirm through the pH meter-peristaltic pump0.5mol/LNaOH aqueous solutionThe pH of the reaction solution was 7.0, and then 3 g of Aspergillus oryzae WZ007 was added.The temperature of the control system was 35 C. After the pH meter in the reaction solution remains unchanged,Stop the reaction, vacuum filtration,Solid Aspergillus oryzae WZ007 was washed with ethyl acetate.The filtrate was extracted with ethyl acetate (150 mL×3) to give an organic phase.After the organic phase is dried over anhydrous sodium sulfate,Rotary steaming gave 8.84 g of reddish brown viscous liquid with a yield of 88.4%.That is, the target product is methyl R-(+)-2-(-4-hydroxyphenoxy)propanoate.The remaining aqueous phase is then adjusted to a pH of 2 to 3 with concentrated hydrochloric acid solution.Ethyl acetate(150 mL × 3), the aqueous phase was extracted, and the organic phase was dried over anhydrous sodium sulfate.Rotary to give a white solid.Split by-product(S)-(-)-2-(4-hydroxyphenoxy)propionic acid,After drying, the mass is 8.03g, the yield is 86.5%, and the chiral liquid phaseChromatographic analysisThe e.e. of R-MHPP can reach 98.4% and the purity is 96.2.
With lyophilized mycelium of Aspergillus oryzae WZ007; In aq. phosphate buffer; at 30℃;pH 8.0;Enzymatic reaction; General procedure: Enzymatic hydrolysis reactions were performed by adding (R,S)-EHPP (0.1-1.6 mmol) and lyophilized mycelium of A. oryzae WZ007 (20 mg) in 2 mL phosphate buffer. The reaction mixtures were shaken at 200 rpm at a pH range of 4.0-10.0 and a temperature range of 20-50C. Samples of reaction solution (200 L) were taken at regular intervals and immediately acidified (pH 2.0) with HCl (10%, v/v) to stop the reaction and enhance the extractability of (S)-2-(4-hydroxyphenoxy) propionic acid ((S)-HPOPS). The unreacted (S)-EHPP and generated (S)-HPOPS were extracted by ethyl acetate (2 × 0.5 mL) and evaporated to dryness. Then the residue was dissolved by isopropanol for subsequent HPLC analysis.
  • 28
  • [ 96562-58-2 ]
  • (R)-N-(2-iodophenyl)-2-((1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)oxy)propanamide [ No CAS ]
  • 29
  • [ 96562-58-2 ]
  • C22H30INO4Si [ No CAS ]
  • 30
  • [ 615-43-0 ]
  • [ 96562-58-2 ]
  • (R)-2-(4-hydroxyphenoxy)-N-(2-iodophenyl)propanamide [ No CAS ]
  • 31
  • [ 67-56-1 ]
  • [ 94050-90-5 ]
  • [ 96562-58-2 ]
YieldReaction ConditionsOperation in experiment
95.2% With catalyst prepared from tetra-N-propyl zirconate, n-propanol, r-Al2O3, H2PtCl6, and (NH4)2SO4 ; In toluene; at 110℃; for 2h; In a 500 ml three-necked round bottom flask equipped with a water separator, 73 ml of anhydrous methanol, 250 ml of toluene,95 g of R - (+) - 2- [4- (hydroxyphenoxy)] propionic acid and 1.2 g of catalyst Zt-l,110 deg.] C under reflux for 2 hours refluxing, until no moisture until out (about 4 hours). The filtrate is filtered, dried and triturated to give the product R - (+) - 2- [4- (hydroxyphenoxy)] propionic acid methyl ester, and the mixture is filtered,White powder 102.5 g, yield 95.2%, optical purity 99.47%.
  • 32
  • [ 96562-58-2 ]
  • (2R)-2-{4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy}propanoic acid [ No CAS ]
  • 33
  • [ 96562-58-2 ]
  • C23H24ClNO5S [ No CAS ]
  • C23H24ClNO5S [ No CAS ]
  • 34
  • [ 3622-23-9 ]
  • [ 96562-58-2 ]
  • C17H14ClNO4S [ No CAS ]
YieldReaction ConditionsOperation in experiment
3.5 g The compound (R) -2- (4- (hydroxyphenoxy)) propionic acid was addedMethyl ester (1.96 g, 10 mmol),Potassium carbonate (2.76 g, 20 mmol),50 ml of DMF was added to a single-necked flask,80 C reaction for half an hour,The compound <strong>[3622-23-9]2,6-dichlorobenzothiazole</strong> (2.04 g, 10 mmol) was then added,80 C for 3 hours,After cooling,Add 100 ml of water and 100 ml of ethyl acetate,extraction,After concentration under reduced pressure,The residue was purified by column chromatography (petroleum ether: ethyl acetate = 80: 20)Get 3.50 grams(R) -4- (6-chlorobenzoxazolyloxy) - phenoxypropionic acidMethyl ester,Light yellow solid.
  • 35
  • [ 96562-58-2 ]
  • [ 94050-90-5 ]
YieldReaction ConditionsOperation in experiment
92.3% With sodium hydroxide; In water; at 20℃; for 3h; First in 100mL9.8g (0.05mol) was added to the three-necked flaskLight brownMethyl R-(+)-2-(-4-hydroxyphenoxy)propionate,Slowly pour into the prepared 40mL 10% NaOH (2.5 mol / L) while stirringIn the aqueous solution, the system instantly turns dark brown, and the reaction is stirred at room temperature for 3 hours.During the period, TLC was used to track the progress of the reaction (the ratio of the developing agent was V petroleum ether:E-acetate = 3:1, two drops of acetic acid were added dropwise to the developing solvent). The reaction is over,Adjust the pH of the system to 2 to 3, and extract with 40 mL of ethyl acetate. The solution should be taken twice (20 mL each time), the organic phase is combined, and the organic phase is dried and desolventized., a light brown solid is the productR-(+)-2-(-4-hydroxyphenoxy)propionic acid,Drying 8.40g, yield 92.3%,
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