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[ CAS No. 609-09-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 609-09-6
Chemical Structure| 609-09-6
Structure of 609-09-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 609-09-6 ]

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Product Details of [ 609-09-6 ]

CAS No. :609-09-6 MDL No. :MFCD00009121
Formula : C7H10O5 Boiling Point : No data available
Linear Structure Formula :CH3CH2OOCCOCOOCH2CH3 InChI Key :DBKKFIIYQGGHJO-UHFFFAOYSA-N
M.W : 174.15 Pubchem ID :69105
Synonyms :
Chemical Name :Diethyl 2-oxomalonate

Calculated chemistry of [ 609-09-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.57
Num. rotatable bonds : 6
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.53
TPSA : 69.67 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 0.44
Log Po/w (WLOGP) : -0.32
Log Po/w (MLOGP) : -0.33
Log Po/w (SILICOS-IT) : 0.41
Consensus Log Po/w : 0.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.8
Solubility : 27.5 mg/ml ; 0.158 mol/l
Class : Very soluble
Log S (Ali) : -1.47
Solubility : 5.89 mg/ml ; 0.0338 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.79
Solubility : 28.4 mg/ml ; 0.163 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 609-09-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 609-09-6 ]

* 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 [ 609-09-6 ]

[ 609-09-6 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 56291-51-1 ]
  • [ 609-09-6 ]
  • [ 1471-84-7 ]
  • 2
  • [ 13937-08-1 ]
  • [ 609-09-6 ]
  • 3
  • [ 609-09-6 ]
  • [ 13937-08-1 ]
  • 4
  • [ 2369-29-1 ]
  • [ 609-09-6 ]
  • [ 219485-13-9 ]
  • [ 219485-14-0 ]
YieldReaction ConditionsOperation in experiment
In ethanol; for 5h;Reflux; Step 2: Compound 9-12 (0.35 g, 2.43 mmol) and diethyl ketomalonate (0.39 mL, 2.55 mmol) were mixed in EtOH (7 mL). The resulting solution was heated to reflux for 5 h. The mixture was cooled to room temperature and concentrated. The residue was purified by column chromatography (silica gel, eluted with 5% EtOAc/hexanes, 20% EtOAc/hexanes, 30% EtOAc/hexanes) to give the desired compound 9-13 and 9-14.
  • 5
  • [ 1124-16-9 ]
  • [ 609-09-6 ]
  • [ 1174844-27-9 ]
YieldReaction ConditionsOperation in experiment
Step 2:To a solution of diethyl 2-oxobutanedione (176 g, 0.94 mol) in toluene (2 L) was added 3 -methyl- l-(l-methylethyl)-lH-pyrazol-5 -amine (82.5 g, 0.59 mol), and the mixture stirred at 62 °C, overnight. After cooling to room temperature, the mixture was concentrated in vacuo and the crude residue dissolved into acetic acid (1.5 L). The mixture was heated at reflux for 2 h. After cooling to room temperature, the mixture was concentrated in vacuo to afford a solid residue, which was recrystallized from DCM to afford the desired product as a yellow colored solid. The collected solid was suspended in ethanol (1510 niL) and THF (216 mL) followed by addition of 3N NaOH (334 mL) and the reaction mixture was stirred at 40 °C for 40 min. The mixture was concentrated in vacuo to remove the volatiles and the aqueous phase acidified using IN HC1. The resulting precipitate was collected by filtration and dried under high vacuum to give the title compound, 3-methyl-l-(l-methylethyl)-6-oxo-6,7-dihydro-lH-pyrazolo[3,4-?]pyridine-4- carboxylic acid, as 51.38 g. LCMS E-S (?+?) = 236.1. 1H NMR (400 MHz, DMSO-d6) ? ppm 1.35 (d, J=6.8 Hz, 6 H), 2.41 (s, 3H), 4.84-4.91 (m, 1H), 6.64 (s, 1H). Carboxylic acid proton not observed.
  • 6
  • [ 141459-53-2 ]
  • [ 609-09-6 ]
  • [ 1354822-18-6 ]
YieldReaction ConditionsOperation in experiment
70% Intermediate 3Ethyl l-(l,l-dimethylethyl)-6-hydroxy-3-methyl-lH-pyrazolo[3,4-6]pyridine-4- carboxylatel-(l,l-Dimethylethyl)-3 -methyl- lH-pyrazol-5 -amine (5 g, 32.6 mmol), diethyl 2- oxobutanedione (6.14 g, 32.6 mmol) and toluene (100 mL) were heated at 70 C for 16 hours. The solvent was removed in vacuo, the crude residue dissolved in acetic acid (100 mL), and heated at reflux for 4 hours. The solvent was removed in vacuo, and the crude product purified via silica gel chromatography (eluent: gradient of 0 to 10%EtOAc/Hexanes). The product was collected as a solid, 6.32 g (70%). LCMS E-S (M+H) = 278.4. 1H NMR (400 MHz, DMSO-d6) ? ppm 11.39 (s, 1H), 6.82 (s, 1H), 4.36 (q, 2H, j = 7.2 Hz), 2.45 (s, 3H), 1.69 (s, 9H), 1.32 (t, 3H, j = 7.2 Hz).
  • 7
  • [ 15862-94-9 ]
  • [ 609-09-6 ]
  • [ 66773-30-6 ]
YieldReaction ConditionsOperation in experiment
72% General procedure: All materials were dried for one day at 120 C. Chloride and carbonyl derivatives were introduced into a Schlenk of 30 mL. Products were put in vacuo, then under nitrogen. An appropriate volume of anhydrous DMF was added after 10 min of nitrogen bubbling. The solution was vigorously stirred for 20 min at -20 C. TDAE was added slowly under inert atmosphere. The reaction was stirred for one hour. The second reaction phase was performed at rt or at temperature according to procedure of synthesis. The reaction was hydrolysed with distilled water after TLC analysis clearly showed that the chloride 1 had been totally consumed. The aqueous solution was extracted with dichloromethane and the combined organic layers washed with brine then dried on MgSO4.
  • 8
  • [ 175711-83-8 ]
  • [ 609-09-6 ]
  • diethyl [2-(4-chloro-2-fluorophenyl)-2-oxoethyl](hydroxy)malonate [ No CAS ]
YieldReaction ConditionsOperation in experiment
at 130℃; for 24h; Into a 100-mL round-bottom flask, was placed <strong>[175711-83-8]1-(4-chloro-2-fluorophenyl)ethan-1-one</strong> (10 g,57.94 mmol, 1.00 equiv) and 1,3-diethyl 2-oxopropanedioate (15 mL). The resulting solutionwas stirred for 24 hours at 130C. The resulting mixture was concentrated under vacuum. This resulted in 24 g (crude) of 1 ,3-diethyl 2-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-2- hydroxypropanedioate as a black oil which was used without further purification.
  • 9
  • [ 4096-21-3 ]
  • [ 609-09-6 ]
  • diethyl 2-hydroxy-2-(1-phenyl-1H-pyrrol-3-yl)malonate [ No CAS ]
  • [ 13937-08-1 ]
  • 10
  • [ 6299-67-8 ]
  • [ 609-09-6 ]
  • ethyl 3-hydroxy-6,7-dimethoxy-2-indolone-3-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
In toluene; at 100℃; for 100h;Cooling with ice; A solution of 69.33 g (398.1mM) of diethylketomalonate in 250 mL of toluene is placed in a 1 L round bottomed flask equipped in a dropping funnel with air equilibration and a magnetic stirring rod placed in an ice-water bath. A solution of 56.769 g (370.6 mM) of <strong>[6299-67-8]2,3-dimethoxyaniline</strong> in 200 mL of toluene is charged into the dropping funnel. The stirring is started and <strong>[6299-67-8]2,3-dimethoxyaniline</strong> solution is slowly added into the flask, with continuous cooling and magnetic stirring of the reaction mixture. The addition was completed in 4 hrs time and the mixture was allowed to warm up to room temperature and left with stirring overnight for a total of 22 h. Then, the mixture was heated to 80C for 2 hrs and followed by an increase of the temperature of the mixture to 100C. A volume of 25 mL of the distillate was collected. A volume of 25 mL of the distillate was collected, including 4 mL of water and 21 mL of toluene. A TLC SiO2 (PhMe:THF/6:1, UV, hot KMnO4 indicated the presence of: diethylketomalonate Rf 0.86; 2,3-dimethoxyanilide of monoethylketomalonate Rf 0.66; <strong>[6299-67-8]2,3-dimethoxyaniline</strong> Rf 0.43; diethylketomalonate monohydrate Rf 0.30 and the desired product, ethyl 3-hydroxy-6,7-dimethoxy-2-indolone-3-carboxylate Rf 0.20. Heating to 100C was continued for 24 hrs after which a white precipitate was formed in the flask. The content of the flask was then stirred and heated at 80-90C for the next 48 h. After this time it was cooled to room temperature and the precipitate was filtered off and washed with 50 mL of toluene. After drying, 16.1 g of ethyl 3-hydroxy-6,7-dimethoxy-2-indolone-3-carboxylate (24.0% yield) were obtained. The filtrate was concentrated in a rotary evaporator and subjected to LC on SiO2 using c-Hex:THF mixture with THF content from 7.5 to 20%. Additional 12.2 g (18.2% yields) of fairly pure product were collected. (0189) Mp 150-151C. (0190) TLC, SiO2, Toluene (abbreviated as PhMe):THF (6:1), Rf=0.12 detection UV, 5% KMnO4 heat/ canary-yellow. (0191) FT-IR film (cm-1): 3293, 2937, 1728, 1726, 1636, 1505, 1466, 1336, 1236, 1234, 1164, 1084, 1016, 1192, 729. (0192) 1H NMR, (400 MHz), CDCl3, δ (ppm): 1.191 t, J=7.2Hz, 3H; 3.892 s, 3H; 3.898 s, 3H; 4.152-4.319 m, 16 lines, dqx2, all J=7.2 Hz with the quartets centers at: 4.179, 4.205, 4.265, 4.292, 2H; 4.346 br s, 1H; 6.575 d, J=8.4 Hz, 1H, 6.961 dd, J=8.4&0.4 Hz, 1H; 7.744 br s, 1H.
  • 11
  • [ 108-24-7 ]
  • [ 16395-58-7 ]
  • [ 609-09-6 ]
  • diethyl α-acetoxy-α-[1-acetyl-L-prolylamino]malonate [ No CAS ]
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