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[ CAS No. 609-14-3 ] {[proInfo.proName]}

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Chemical Structure| 609-14-3
Chemical Structure| 609-14-3
Structure of 609-14-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 609-14-3 ]

Related Doc. of [ 609-14-3 ]

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Product Details of [ 609-14-3 ]

CAS No. :609-14-3 MDL No. :MFCD00009164
Formula : C7H12O3 Boiling Point : No data available
Linear Structure Formula :OC(CH3)CH(CH3)C(OC2H5)O InChI Key :FNENWZWNOPCZGK-UHFFFAOYSA-N
M.W : 144.17 Pubchem ID :701
Synonyms :

Calculated chemistry of [ 609-14-3 ]      Expand+

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 : 43.37 ?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) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : 0.91
Log Po/w (WLOGP) : 0.77
Log Po/w (MLOGP) : 0.64
Log Po/w (SILICOS-IT) : 0.96
Consensus Log Po/w : 1.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.04
Solubility : 13.1 mg/ml ; 0.0905 mol/l
Class : Very soluble
Log S (Ali) : -1.41
Solubility : 5.66 mg/ml ; 0.0392 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.11
Solubility : 11.2 mg/ml ; 0.0778 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 609-14-3 ]

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

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 ]
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