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[ CAS No. 94050-90-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 94050-90-5
Chemical Structure| 94050-90-5
Structure of 94050-90-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 94050-90-5 ]

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Product Details of [ 94050-90-5 ]

CAS No. :94050-90-5 MDL No. :MFCD00274088
Formula : C9H10O4 Boiling Point : -
Linear Structure Formula :- InChI Key :AQIHDXGKQHFBNW-ZCFIWIBFSA-N
M.W : 182.17 Pubchem ID :179741
Synonyms :

Calculated chemistry of [ 94050-90-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.34
TPSA : 66.76 ?2

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) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.2
Log Po/w (XLOGP3) : 1.33
Log Po/w (WLOGP) : 1.24
Log Po/w (MLOGP) : 0.79
Log Po/w (SILICOS-IT) : 0.78
Consensus Log Po/w : 1.07

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.95
Solubility : 2.04 mg/ml ; 0.0112 mol/l
Class : Very soluble
Log S (Ali) : -2.33
Solubility : 0.846 mg/ml ; 0.00464 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.37
Solubility : 7.74 mg/ml ; 0.0425 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 94050-90-5 ]

Signal Word:Danger Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H318 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 94050-90-5 ]

* 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 [ 94050-90-5 ]

[ 94050-90-5 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 13794-15-5 ]
  • [ 94050-90-5 ]
  • 2
  • [ 100-39-0 ]
  • [ 94050-90-5 ]
  • [ 142717-28-0 ]
  • 3
  • [ 94050-90-5 ]
  • [ 203718-43-8 ]
  • 4
  • [ 94050-90-5 ]
  • [ 71-36-3 ]
  • [ 87129-32-6 ]
YieldReaction ConditionsOperation in experiment
99.2% With sulfuric acid; In toluene; at 85 - 108℃; for 4h; 600 mL of toluene was placed in a 1500 mL four-necked flask.<strong>[94050-90-5](R)-2-(4-hydroxyphenoxy)propionic acid</strong> 367.6 g (2.0 mol),224.2 g (3.0 mol) of n-butanol, 36.8 g of concentrated sulfuric acid catalyst, stirring,Then the temperature is raised to 85-90 C, and the reaction is kept for 4 hours.Continue to raise the temperature to 105-108 C, extract a mixture of excess n-butanol and toluene, sample HPLC analysis, to <strong>[94050-90-5](R)-2-(4-hydroxyphenoxy)propionic acid</strong> <0.3%,The reaction is over. Reduce to room temperature, add 150 mL of water to wash, and let stand for stratification.Wash again with 100 mL of water, desolvate to dryness,Get oil,That is, 473.0 g of <strong>[94050-90-5]R-(+)-2-(4-hydroxyphenoxy)propionic acid</strong> butyl ester, yield: 99.2%, content: 99.1%, optical 99.4%.
  • 5
  • [ 1129-46-0 ]
  • [ 94050-90-5 ]
  • 6
  • [ 613-77-4 ]
  • [ 94050-90-5 ]
  • [ 445041-74-7 ]
  • 7
  • [ 99455-15-9 ]
  • [ 94050-90-5 ]
  • (R)-(+)-2-{4-[(7-bromo-2-quinolinyl)oxy]phenoxy}propionic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
50% Example 7. Preparation of Compound of Formula (I): (2R)-2-{4-[(7-Bromoquinolin-2- yl)oxy]phenoxy}propionic acid. An inerted rector equipped with a mechanical stirrer, a reflux condenser and a temperature probe was charged with 7-bromo-2-chloroquinoline (0.9225 Kg, 3.81 mole), of R-(+)-2-(4-hydroxy-phenoxy) propionic acid (0.721 Kg, 3.81 mole), potassium carbonate (1.319 Kg, 9.48 mole, 2.5 equiv.), and anhydrous dimethylformamide (4.254 Kg) with stirring at 200-300 rpm. The reaction mixture was then heated to 130 to 140C over a period of 1 hour. A temperature of 130 to 14O0C was maintained for a period of 15 hours. The reaction mixture was cooled to 15 to 200C when it became thick. The reactor was then charged with USP purified water (13.84 Kg) and treated slowly by addition of concentrated HCl (834.7 g). At the end of the addition of HCl, a precipitate was observed, and the pH of the mixture was between pH 3 to 4. The solid was extracted with ethyl acetate (8 L), and the ethyl acetate extract was washed with USP purified water (2 x 2L), followed by two washes with 10% citric acid solution. The ethyl acetate solution was then treated with 100 g of Darco G-60 charcoal and stirred for 30 minutes at 22C and filtered through a 10 micron polypropylene filter. The ethyl acetate extract thus obtained was distilled off at reduced (100 mm Hg) pressure. After .4 of the volume of ethyl acetate had distilled out, 6 L of isopropyl alcohol were added and the distillation was continued until another Vi volume of ethyl acetate distilled off. 4 Kg of USP purified water were then added slowly, and cooling was applied at10C/hour to reach a final temperature of 22C. The product crystallized out of the solution. The product was filtered through a polypropylene filter. The wet cake was dried in an isolator at 4O0C in a vacuum oven. The final yield of desired product was 0.753 Kg. A manual sieving was performed though a polyethylene sieve. Yield: 50%.
  • 8
  • [ 86-98-6 ]
  • [ 94050-90-5 ]
  • 2-{4-[(7-chloro-4-quinolinyl)oxy]phenoxy}propionic acid [ No CAS ]
  • 9
  • [ 75090-52-7 ]
  • [ 94050-90-5 ]
  • 2-{4-[(7-bromo-4-quinolinyl)oxy]phenoxy}propionic acid [ No CAS ]
  • 10
  • [ 89446-52-6 ]
  • [ 94050-90-5 ]
  • 2-{4-[(7-bromo-4-methylquinolin-2-yl)oxy]phenoxy}propionic acid [ No CAS ]
  • 11
  • [ 94050-90-5 ]
  • [ 203718-44-9 ]
  • 12
  • [ 94050-90-5 ]
  • 4'-Undec-10-enyloxy-biphenyl-4-carboxylic acid 4-((R)-1-butoxycarbonyl-ethoxy)-phenyl ester [ No CAS ]
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