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| 609-14-3 Chemical Structure| 609-14-3

Structure of 609-14-3

Chemical Structure| 609-14-3

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

{[proInfo.proName]}

CAS No.: 609-14-3

,{[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 [ 609-14-3 ]

CAS No. :609-14-3
Formula : C7H12O3
M.W : 144.17
SMILES Code : CC(C(C)C(OCC)=O)=O
MDL No. :MFCD00009164
InChI Key :FNENWZWNOPCZGK-UHFFFAOYSA-N
Pubchem ID :701

Safety of [ 609-14-3 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H319-H227
Precautionary Statements:P210-P280-P370+P378-P403+P235-P501-P264-P337+P313-P305+P351+P338

Computational Chemistry of [ 609-14-3 ] Show Less

Physicochemical Properties

Num. heavy atoms 10
Num. arom. heavy atoms 0
Fraction Csp3 0.71
Num. rotatable bonds 4
Num. H-bond acceptors 3.0
Num. H-bond donors 0.0
Molar Refractivity 37.25
TPSA ?

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

43.37 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

1.8
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

0.91
Log Po/w (WLOGP)?

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

0.77
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.

0.64
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

0.96
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.02

Water Solubility

Log S (ESOL):?

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

-1.04
Solubility 13.1 mg/ml ; 0.0905 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.

-1.41
Solubility 5.66 mg/ml ; 0.0392 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

-1.11
Solubility 11.2 mg/ml ; 0.0778 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

 Yes
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.

-6.53 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

1.0 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)

 1.96

Application In Synthesis of [ 609-14-3 ]

* 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 [ 609-14-3 ]

[ 609-14-3 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 609-14-3 ]
  • [ 78364-55-3 ]
  • [ 92537-78-5 ]
  • 2
  • [ 609-14-3 ]
  • [ 516-09-6 ]
YieldReaction ConditionsOperation in experiment
70% With bromine; In chloroform; at 0 - 130℃; for 4h; Example 13: Synthesis of 4-hydroxy-3-methyl-5H-furan-2-one.; [Show Image] A solution of bromine (11.60 g, 71.00 mmol) in chloroform (20 ml) was added dropwise to a solution of ethyl 2-methylacetoacetate (10.00 g, 69.00 mmol) in chloroform (75 ml) at 0C. After addition, stirring was kept for 2 hours at room temperature. The solvent was evaporated to dryness and the residue was heated at 130C for 2 hours. A crude solid was obtained which was purified by silica gel chromatography (CH2Cl2 / MeOH, 12/1) to give 5.50 g (70%) of the aimed productas a white solid. TLC (UV 254 nm): AcOEt / n-hexane / acetic acid, 5 / 10 / 0,5 Rf=0,1. 1H RMN (400 MHz, MeOD): 1.6 (t, 3H, J=1.17 Hz, CH3); 4.6 (q, 2H, J= 1.17 Hz, CH2) allylic coupling (AB system). 13C RMN (100 MHz, MeOD): 5.8 (CH3); 68.3 (CH2); 96.7 (3-C(Me)=); 175.0 (C-OH); 179.1 (C=O).
51% With bromine; In water; at 0 - 20℃; To a three neck 100 mL round bottom flask, ethyl 2-methyl-3-oxo-butanoate (20 g, 138.72 mmol) was suspended in water (40 mL) and cooled to 0C. Bromine (7.100 mL, 138.70 mmol) was added to the reaction mixture slowly. The reaction mixture was stirred at room temperature for overnight. After the completion of the reaction, tertiary-butyl methyl ether (100 mL) was added and organic layer was separated which was washed with aqueous sodium thiosulfate (1 M, 50 mL), dried over sodium sulfate, concentrated on rotovap to give colorless liquid (27 g) to which (0.5 mL) was added and the reaction mass was refluxed for overnight. The solid formed was filtered and washed with tertiary-butyl methyl ether (10 mL x 3) to give the desired product (8.0 g, 51 %) as a white solid. H NMR (DMSO-D6, 400MHz): δ 1 1.78 (s, 1 H), δ 4.56 (dd, 2H), δ 1 .57 (t, 3H).
  • 3
  • [ 609-14-3 ]
  • [ 101166-65-8 ]
  • ethyl 2-methyl-6-tert-butyldimethylsilyloxy-3-oxohexanoate [ No CAS ]
  • 4
  • [ 609-14-3 ]
  • methanolic potassium hydroxide [ No CAS ]
  • [ 2365-48-2 ]
  • [ 32822-84-7 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; In methanol; PREPARATION 1 Methyl 4,5-dimethyl-3-hydroxythiophene-2-carboxylate Dry hydrogen chloride gas was bubbled through a mixture of ethyl 2-methyl-3-oxobutanoate (7.6 g, 50 mmol) and methyl 2-mercaptoacetate (11.2 g, 100 mmol) at -10 C. until saturated. The oil was allowed to stand for 3 hours at room temperature, diluted with dichloromethane and washed with brine. After drying with sodium sulphate and evaporation of solvent the oil was dissolved in methanol (10 ml) and added dropwise to methanolic potassium hydroxide (2N; 75 ml), stirring at room temperature for 1 hour. The solution was diluted with iced water (125 ml) and acidified with 3N hydrochloric acid at -3 to 0 C. to pH1. The precipitate was filtered and washed with water (5.5 g, m.p. 50-51 C., methanol).
  • 5
  • [ 609-14-3 ]
  • [ 2365-48-2 ]
  • [ 32822-84-7 ]
YieldReaction ConditionsOperation in experiment
With sodium; EXAMPLE 2 Methyl 3-hydroxy-4,5-dimethyl-2-thiophenecarboxylate Prepared by the method described in Example 1 from ethyl alpha-methyl acetoacetate (29 g, 0.20 moles), methyl thioglycolate (45 g, 0.40 moles) and sodium (10.2 g, 0.44 moles). Recrystallization from methanol gave the product (15.2 g); mp 52-54 C.
With sodium; EXAMPLE 2 Methyl 3-hydroxy-4,5-dimethyl-2-thiophenecarboxylate. Prepared by the method described in Example 1 from ethyl alpha-methyl acetoacetate (29 g, 0.20 moles), methyl thioglycolate (45 g, 0.40 moles) and sodium (10.2 g, 0.44 moles). Recrystallization from methanol gave the product (15.2 g); mp 52-54C.
  • 6
  • [ 609-14-3 ]
  • [ 6633-61-0 ]
  • P2 O5 [ No CAS ]
  • [ 86119-84-8 ]
  • [ 93465-51-1 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; In PPA; EXAMPLE 1 2-amino-thiazole-5-carboxylic acid, methyl ester (5 g) was reacted with ethyl 2-methyl-acetoacetate (9.11 g) in polyphosphoric acid (25 g:13.3 g of H3 PO4 and 11.7 g of P2 O5) under stirring at 100 C. for three hours. After cooling, dilution with ice water and neutralization with 20% NaOH, the precipitate was filtered, washed with water and crystallized from CH2 Cl2 -hexane to give 6,7-dimethyl-5-oxo-5H-thiazolo[3,2-a]pyrimidine-2-carboxylic acid, methyl ester, m.p. 158-159 C. (5.46 g), which was reacted with benzaldehyde (3.52 g) in methanol (120 ml) in the presence of sodium methylate (2.7 g) under stirring at reflux temperature for 120 hours.
  • 7
  • [ 609-14-3 ]
  • [ 6313-33-3 ]
  • [ 34916-78-4 ]
YieldReaction ConditionsOperation in experiment
With sulfuric acid; sodium methylate; In methanol; diethyl ether; ethanol; water; (1) Sodium methoxide (17.5g, 28% in MeOH, 91mmol) was dropwise added to ethanol (55ml) solution of 2-methylacetoacetic acid ethyl ester (4.33g, 30mmol) and formamidine hydrochloride(3.62g, 45mmol), followed by refluxing under heating for 15 hours. After cooling diluted sulfuric acid (concentrated sulfuric acid 4.53g + water 4g) was added, followed by refluxing under heating for 1 hour. After cooling insolubles were filtered off and the filtrate was concentrated. Water was added to the residue, followed by neutralization to pH 7 with aqueous sodium hydrogen carbonate. The mixture was extracted 3 times with chloroform, and the extract was dried and concentrated by evaporation of the solvent. Diethyl ether was added to the residue, and the crystals were collected by filtration to obtain 4-hydroxy-5,6-dimethylpyrimidine (1.82g). m.p.120-121?C 1H-NMR(DMSO-d6) delta 1.91(3H, s), 2.20(3H, s), 7.92(1H, s), 12.20-12.40(1H, br) IR(Nujol) 1652, 1636, 1609, 1378, 1240, 1200, 1142, 861 cm-1
  • 8
  • [ 609-14-3 ]
  • [ 106-49-0 ]
  • [ 16382-15-3 ]
YieldReaction ConditionsOperation in experiment
25% 7.2 g (0.104 mol) of sodium nitrite dissolved in 40 ml of water are added, at 5 C., to a mixture of 10.7 g (0.1 mol) of 4-methylaniline, 74 ml of 12 N hydrochloric acid and 140 ml of water. The reaction mixture is stirred for 15 minutes at 5 C. and is neutralized by addition of 8.1 g of sodium acetate. 12.33 g (0.085 mol) of ethyl a-methyl acetoacetate and 80 ml of ethanol are introduced into a three-necked Uask, followed, at 0 C., by 4.8 g (0.085 mol) ofpotassium hydroxide dissolved in 20ml ofwater and 100 g of ice. The diazonium solution prepared above is added dropwise, at 0 C., to this reaction mixture and the resulting mixture is left for 18 hours at 0 C. The aqueous phase is extracted 4 times with 50 ml of ethyl acetate and the organic phases are combined and dried over anhydrous sodium sulphate. The residue is taken up in 100 ml of toluene and 16.3 g (0.085 mol) of para-toluene sulphonic acid monohy drate. The mixture is then heated slowly to 110 C. and maintained at this temperature for S hours. After cooling and then addition of saturated sodium carbonate solution, the insoluble material is removed by ltration and the organic phase is separated out after settling has taken place, dried over anhydrous sodium sulphate and concentrated. The residue is chromatographed on a column of silica gel, eluent:30/70 (v/v) dichloromethane/cyclohexane, to give beige coloured crystals; m.p.=94 C.; yield=25percent.
  • 9
  • [ 609-14-3 ]
  • [ 7504-94-1 ]
  • [ 1566517-22-3 ]
YieldReaction ConditionsOperation in experiment
In acetic acid; at 20℃; for 2h; General procedure: A mixture of 2-hydrazino-5-methyl-benzimidazole (3, 1.0g, 6.17mmol) and ethyl 2-acetyl-3-phenylpropanoate (4, 1.4mL, 6.59mmol) in acetic acid (20mL) was stirred for 2h at ambient temperatures. To a mixture of acetonitrile (100mL) and water (100mL) was added the reaction mixture. After stirring at ambient temperatures, the resulting precipitates were collected by filtration and washed with acetonitrile in water (1:1). The precipitates was purified by recrystallization from ethanol (95mL) to generate 3-methyl-1-(5-methyl-1H-benzimidazol-2-yl)-4-benzyl-1H-pyrazol-5-ol (35, 0.64g, 32.6%). The other compounds studied in this work (5-52) were prepared in a similar manner. The typical experimental procedure for synthesizing and evaluating the compounds used in this study, in addition to the analytical data and the estimated purity (HPLC) of the biologically relevant compounds, are provided in Supplemental data and Table S1, respectively.
  • 10
  • [ 609-14-3 ]
  • [ 32340-38-8 ]
  • C21H22O4 [ No CAS ]
  • C21H20O3 [ No CAS ]
  • C21H22O4 [ No CAS ]
 

Related Products

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 609-14-3 ]

Aliphatic Chain Hydrocarbons

Chemical Structure| 570-08-1

A164864 [570-08-1]

Diethyl 2-acetylmalonate

Similarity: 0.97

Chemical Structure| 1115-30-6

A184287 [1115-30-6]

Diethyl 2-acetylsuccinate

Similarity: 0.97

Chemical Structure| 607-97-6

A374861 [607-97-6]

Ethyl 2-ethyl-3-oxobutanoate

Similarity: 0.97

Chemical Structure| 7152-15-0

A207849 [7152-15-0]

Ethyl 4-methyl-3-oxopentanoate

Similarity: 0.94

Chemical Structure| 1187-74-2

A180630 [1187-74-2]

Diethyl 2-(2-oxopropyl)succinate

Similarity: 0.90

Esters

Chemical Structure| 570-08-1

A164864 [570-08-1]

Diethyl 2-acetylmalonate

Similarity: 0.97

Chemical Structure| 1115-30-6

A184287 [1115-30-6]

Diethyl 2-acetylsuccinate

Similarity: 0.97

Chemical Structure| 607-97-6

A374861 [607-97-6]

Ethyl 2-ethyl-3-oxobutanoate

Similarity: 0.97

Chemical Structure| 611-10-9

A166152 [611-10-9]

Ethyl 2-oxocyclopentanecarboxylate

Similarity: 0.94

Chemical Structure| 517-23-7

A176739 [517-23-7]

3-Acetyldihydrofuran-2(3H)-one

Similarity: 0.94

Ketones

Chemical Structure| 570-08-1

A164864 [570-08-1]

Diethyl 2-acetylmalonate

Similarity: 0.97

Chemical Structure| 1115-30-6

A184287 [1115-30-6]

Diethyl 2-acetylsuccinate

Similarity: 0.97

Chemical Structure| 607-97-6

A374861 [607-97-6]

Ethyl 2-ethyl-3-oxobutanoate

Similarity: 0.97

Chemical Structure| 611-10-9

A166152 [611-10-9]

Ethyl 2-oxocyclopentanecarboxylate

Similarity: 0.94

Chemical Structure| 517-23-7

A176739 [517-23-7]

3-Acetyldihydrofuran-2(3H)-one

Similarity: 0.94