成人免费xx,国产又黄又湿又刺激不卡网站,成人性视频app菠萝网站,色天天天天

Home Cart Sign in  
Chemical Structure| 609-09-6 Chemical Structure| 609-09-6

Structure of 1,3-Diethyl 2-oxopropanedioate
CAS No.: 609-09-6

Chemical Structure| 609-09-6

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

{[proInfo.proName]}

CAS No.: 609-09-6

,{[proInfo.pro_purity]}

4.5 *For Research Use Only !

{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]} Purity: {[proInfo.pro_purity]}

Change View

Size Price VIP Price

US Stock

Global Stock

In Stock
{[ item.pr_size ]} Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}

US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks

  • {[ item.pr_size ]}

In Stock

- +

Please Login or Create an Account to: See VIP prices and availability

US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks

  • 1-2 Day Shipping
  • High Quality
  • Technical Support
Product Citations

Alternative Products

Product Details of [ 609-09-6 ]

CAS No. :609-09-6
Formula : C7H10O5
M.W : 174.15
SMILES Code : O=C(OCC)C(C(OCC)=O)=O
MDL No. :MFCD00009121
InChI Key :DBKKFIIYQGGHJO-UHFFFAOYSA-N
Pubchem ID :69105

Safety of [ 609-09-6 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Computational Chemistry of [ 609-09-6 ] Show Less

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 ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

69.67 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.85
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

0.44
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

-0.32
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

-0.33
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

0.41
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.41

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-0.8
Solubility 27.5 mg/ml ; 0.158 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-1.47
Solubility 5.89 mg/ml ; 0.0338 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-0.79
Solubility 28.4 mg/ml ; 0.163 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 No
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-7.05 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

3.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.72

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 ]
 

Related Products

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 609-09-6 ]

Aliphatic Chain Hydrocarbons

Chemical Structure| 133318-40-8

A144361 [133318-40-8]

Diethyl 2-oxomalonate hydrate

Similarity: 1.00

Chemical Structure| 617-35-6

A703267 [617-35-6]

Ethyl 2-oxopropanoate

Similarity: 0.90

Chemical Structure| 600-22-6

A457946 [600-22-6]

Methyl 2-oxopropanoate

Similarity: 0.83

Chemical Structure| 615-79-2

A171492 [615-79-2]

Ethyl 2,4-dioxopentanoate

Similarity: 0.79

Chemical Structure| 13246-52-1

A247981 [13246-52-1]

Ethyl 2,4-dioxohexanoate

Similarity: 0.79

Esters

Chemical Structure| 133318-40-8

A144361 [133318-40-8]

Diethyl 2-oxomalonate hydrate

Similarity: 1.00

Chemical Structure| 617-35-6

A703267 [617-35-6]

Ethyl 2-oxopropanoate

Similarity: 0.90

Chemical Structure| 600-22-6

A457946 [600-22-6]

Methyl 2-oxopropanoate

Similarity: 0.83

Chemical Structure| 615-79-2

A171492 [615-79-2]

Ethyl 2,4-dioxopentanoate

Similarity: 0.79

Chemical Structure| 13246-52-1

A247981 [13246-52-1]

Ethyl 2,4-dioxohexanoate

Similarity: 0.79

Ketones

Chemical Structure| 133318-40-8

A144361 [133318-40-8]

Diethyl 2-oxomalonate hydrate

Similarity: 1.00

Chemical Structure| 617-35-6

A703267 [617-35-6]

Ethyl 2-oxopropanoate

Similarity: 0.90

Chemical Structure| 600-22-6

A457946 [600-22-6]

Methyl 2-oxopropanoate

Similarity: 0.83

Chemical Structure| 615-79-2

A171492 [615-79-2]

Ethyl 2,4-dioxopentanoate

Similarity: 0.79

Chemical Structure| 13246-52-1

A247981 [13246-52-1]

Ethyl 2,4-dioxohexanoate

Similarity: 0.79