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[ CAS No. 15568-85-1 ] {[proInfo.proName]}

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Chemical Structure| 15568-85-1
Chemical Structure| 15568-85-1
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Quality Control of [ 15568-85-1 ]

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Product Details of [ 15568-85-1 ]

CAS No. :15568-85-1 MDL No. :MFCD00599240
Formula : C8H10O5 Boiling Point : -
Linear Structure Formula :CH3OCHCCOCOO2C(CH3)2 InChI Key :DVLSQHLXPRYYRC-UHFFFAOYSA-N
M.W : 186.16 Pubchem ID :152111
Synonyms :

Calculated chemistry of [ 15568-85-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.68
TPSA : 61.83 ?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) : -6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 0.88
Log Po/w (WLOGP) : 0.35
Log Po/w (MLOGP) : 0.02
Log Po/w (SILICOS-IT) : 1.09
Consensus Log Po/w : 0.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.48
Solubility : 6.13 mg/ml ; 0.0329 mol/l
Class : Very soluble
Log S (Ali) : -1.76
Solubility : 3.21 mg/ml ; 0.0173 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.17
Solubility : 12.6 mg/ml ; 0.0676 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 4.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.67

Safety of [ 15568-85-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 15568-85-1 ]

* 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 [ 15568-85-1 ]

[ 15568-85-1 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 15568-85-1 ]
  • [ 110223-15-9 ]
  • [ 132973-03-6 ]
  • 2
  • [ 15568-85-1 ]
  • [ 4774-10-1 ]
  • [ 132973-02-5 ]
  • 3
  • [ 215364-86-6 ]
  • [ 15568-85-1 ]
  • [ 952138-16-8 ]
YieldReaction ConditionsOperation in experiment
92% In isopropyl alcohol; at 110℃; for 3h; 1 eq of 3-bromo-2-methoxy-4-aminopyridine was dissolved in isopropanol, then 2 eq of compound 49 was added thereto. After heating to 110 C., the mixture was allowed to react for 1 h with stirring, and then a large amount of solid was precipitated. 2 h later, the solid was cooled to room temperature, washed with isopropanol and ether to give the product compound 57, yield 92%; The compound obtained above was suspended in diphenyl ether at 10 ml/g, and the mixture was heated to 220 C. and allowed to react for 1 h with stirring, and then a large amount of solid was precipitated, which was cooled to room temperature, washed with a large amount of petroleum ether and filtered to give the compound 58, yield 96%. The above solid was dissolved in methanol, and 2 eq of ammonium formate was added therein followed by the addition of 10 wt % of 10% Pd/C. The mixture was allowed to react with stirring at 60 C. and the reaction was monitored by TLC. After the reaction was completed, the resultant was cooled and filtered, the filtrate was concentrated and then extracted with EA, washed with saturated NaCl, dried over anhydrous Na2SO4 and concentrated under reduced pressure to give the compound 59. 1H NMR (400 MHz, DMSO) δ 8.89 (s, 1H), 8.46 (s, 1H), 7.87 (d, J=7.6 Hz, 1H), 6.75 (s, 1H), 5.97 (d, J=7.6 Hz, 1H), 3.91 (s, 3H).
In isopropyl alcohol; at 20 - 75℃; for 0.75h; 5-(Methoxymethylidene)-2,2-dimethyl-l,3-dioxane-456-dione (12.1 g) was added to a suspension of 3-bromo-2-methoxypyridine-4-amine (17 g) in isopropanol (160 ml) at ambient temperature. The resultant mixture was stirred and heated to 75C for 45 minutes. The mixture was cooled to ambient temperature and diluted with diethyl ether. The precipitate was5 isolated. There was thus obtained 5-[(3-bromo-2-methoxypyridin-4-ylamino)methylidene]- 2,2-dimethyl-l,3-dioxane-4,6-dione (17 g); 1H NMR Spectrum: (DMSOd6) 1.71 (s, 6H), 3.96 (s, 3H), 7.57 (d, IH), 8.15 (d, IH)5 8.86 (d, IH), 11.58 (br d, IH); Mass Spectrum: M+H+ 357 and 359.
  • 4
  • [ 15568-85-1 ]
  • [ 22802-67-1 ]
  • [ 947763-41-9 ]
YieldReaction ConditionsOperation in experiment
55% In isopropyl alcohol; at 100℃; for 15h;Product distribution / selectivity; Methyl 2-methoxy-5-nitro-benzoate (300 mg), ammonium chloride (228 mg), and zinc (929 mg) were suspended in ethanol (10 ml) and water (0.5 ml), and the suspension was stirred under reflux for 3 hr. The reaction mixture was filtered, and the solvent was removed from the filtrate by distillation under the reduced pressure. A saturated aqueous sodium hydrogencarbonate solution was added to the residue, and the mixture was extracted with chloroform. The chloroform layer was washed with water and saturated brine and was dried over anhydrous magnesium sulfate. The solvent was removed by distillation under the reduced pressure, and the residue was purified by column chromatography with an acetone-chloroform system to give methyl 5-amino-2-methoxy-benzoate (244 mg, yield 95%). Methyl 5-amino-2-methoxy-benzoate (244 mg) and 5-methoxymethylene-2,2-dimethyl-[1,3]dioxan-4,6-dione (228 mg) were dissolved in 2-propanol (3 ml), and the solution was stirred at 100C for 15 hr. The solvent was removed by distillation under the reduced pressure, and the residue was washed with diethyl ether to give methyl 5-[(2,2-dimethyl-4,6-dioxo-[1,3]dioxan-5-ylidenemethyl)-amino]-2-methoxy-benzoate (248 mg, yield 55%).
In isopropyl alcohol; at 17 - 25℃; for 0.166667h; A mixture of <strong>[22802-67-1]methyl 5-amino-2-methoxybenzoate</strong> (17 g; see also Canadian Journal of Chemistry, 1973, 5_i, 162-170), 5-methoxymethylene-2,2-dimethyl-l,3-dioxane-4,6-dione (17.5 g) and isopropanol (170 ml) was stirred at ambient temperature for 10 minutes. A yellow precipitate formed which was isolated by filtration, washed in turn with isopropanol and25 diethyl ether and dried under vacuum. There was thus obtained 5-(4-methoxy-3-methoxycarbonylanilmomethylene)-2,2-dimethyl-l,3-dioxane-4,6-dione (28.9 g); 1H NMR: (CDCl3) 1.76 (s, 6H), 3.93 (s, 3H), 3.95 (s, 3H), 7.05 (d, IH), 7.35 (m, IH), 7.74 (d, IH), 8.56 (d, IH); Mass Spectrum: M+H^ 336.
In isopropyl alcohol; at 20℃; for 0.166667h; A mixture of <strong>[22802-67-1]methyl 5-amino-2-methoxybenzoate</strong> (17 g; see also Canadian Journal of Chemistry, 1973, 51, 162-170), 5-methoxymethylene-2,2-dimethyl-1,3-dioxane-4,6-dione (17.5 g) and isopropanol (200 ml) was stirred at ambient temperature for 10 minutes. A yellow precipitate formed which was isolated by filtration, washed in turn with isopropanol and diethyl ether and dried under vacuum. There was thus obtained 5-(4-methoxy-3-methoxycarbonylanilinomethylene)-2,2-dimethyl-1,3-dioxane-4,6-dione (28.9 g); 1H NMR: (CDCl3) 1.76 (s, 6H), 3.93 (s, 3H), 3.95 (s, 3H), 7.05 (d, 1H), 7.35 (m, 1H), 7.74 (d, 1H), 8.56 (d, 1H); Mass Spectrum: M+H+ 336.
  • 5
  • [ 15568-85-1 ]
  • [ 42835-89-2 ]
  • [ 123400-74-8 ]
  • [ 42835-25-6 ]
YieldReaction ConditionsOperation in experiment
In tetrahydrofuran; Example N. 6 Preparation of 5- [1-(6-fluoro-2-methyl-1,2,3,4-tetrahydroquinolyl) ] -methylene-2,2-dimethyl 1,3-dioxan-4,6-dione 1.65 g (10 mmole) of 6-fluoro-2-methyl-1,2-3,4-tetrahydroquinoline and 2,05 g (11 mmole) of 2,2-dimethyl-5-methoxymethylene-1,3-dioxan-4,6-dione [prepared according to Monatshafte fuer Chemie, 98 , 565 (1967)] are reached under stirring and heating at 100-110C for 1 hour. The cooled reaction mass is taken up in tetrahydrofurane and the solids are filtered and dried. Yield: 2.5 g m.p.: 163-5C Flumequine is prepared from the resulting product according to the procedure of Example 1b.
  • 6
  • [ 15568-85-1 ]
  • [ 120100-15-4 ]
  • [ 948573-53-3 ]
YieldReaction ConditionsOperation in experiment
In isopropyl alcohol; at 80℃; for 0.166667h; The 4-chloro-7-(N-methylcarbamoyl)quinoline used as starting material was prepared as <n="177"/>follows :-5-Methoxymethylene-2,2-dimethyl-l,3-dioxane-4,6-dione (3.24 g) was added to a stirred mixture of <strong>[120100-15-4]methyl 3-amino-2-chlorobenzoate</strong> (US Patent No. 6,177,440, columns 227 and 228 thereof; 3.1 g) and isopropanol (75 ml) and the resultant mixture was heated to 80C for 10 minutes. The reaction mixture was cooled to ambient temperature and the precipitate was recovered, washed with diethyl ether and dried under vacuum. There was thus obtained 5-(2-chloro-3-methoxycarbonylanilinomethylene)-2,2-dimethyl- 1 ,3-dioxane-4,6-dione (5 g); 1H NMR: (DMSOd6); 1.7 (s, 6H), 3.89 (s, 3H), 7.56 (m, IH), 7.67 (d, IH), 8.11 (br m, IH), 8.79 (br m, IH); Mass Spectrum: M+H+ 340.
  • 7
  • [ 7210-76-6 ]
  • [ 15568-85-1 ]
  • [ 1026767-51-0 ]
YieldReaction ConditionsOperation in experiment
60% In acetonitrile; at 70℃; for 1.5h; [00158] A solution of ethyl 2-aminothiazole-4-methyl-5-carboxylate as a (210 mg, 1.13 mmol) and 5-(methoxymethylene)-2,2-dimethyl-l,3-dioxane-4,6-dione as b (213 mg, 1.13 mmol) in MeCN (3 mL) was heated at 700C for 90 min. The solution was then cooled to room temperature and the MeCN removed in vacuo. Ether (5 mL) was added then hexane (2 mL) and the resulting slurry stirred for 5 min then filtered. The solids were washed with hexane (2 x 3 mL) and dried on a filter to give c as a tan solid (231 mg, 60% yield). HPLC tR= 3.66 min, 96 % purity; LCMS 341.1 (M + H).
  • 8
  • [ 15568-85-1 ]
  • [ 3913-23-3 ]
  • [ 666735-00-8 ]
YieldReaction ConditionsOperation in experiment
23% 2-Bromomethyl-1-methoxy-4-nitrobenzene (2.03 g) was dissolved in N,N-dimethylformamide (30 ml). Triethylamine (5 ml) and 20% palladium hydroxide (1.08 g) were added to the solution, and the mixture was stirred under a hydrogen gas atmosphere at room temperature overnight. The reaction mixture was filtered and was then washed with chloroform. The solvent was removed by distillation under the reduced pressure, water was added to the residue, and the organic layer was extracted with ethyl acetate. The ethyl acetate layer was then washed with water and saturated brine and was dried over anhydrous sodium sulfate. The solvent was removed by distillation under the reduced pressure, and the residue as such was used in the next reaction without purification. The residue and 5-methoxymethylene-2,2-dimethyl-[1,3]dioxan-4,6-dione (2.00 g) were suspended in 2-propanol (40 ml), and the suspension was stirred at 70C for 30 min. The reaction mixture was cooled to room temperature, and the precipitated crystal was then collected by filtration and was washed with methanol and then with ether. The crystal thus obtained as such was used in the next reaction without further purification. The crystal prepared above and biphenyl (5.9 g) were suspended in diphenyl ether (15 ml), and the suspension was stirred at 220C for 3 hr. The reaction mixture was cooled to room temperature, and the cooled reaction mixture as such was purified by column chromatography with an ethyl acetate-hexane system to give 6-methoxy-7-methyl-1H-quinolin-4-one (352 mg, yield 23%) (3 steps).
  • 9
  • [ 15568-85-1 ]
  • [ 141459-53-2 ]
  • 5-(1-tert-butyl-3-methyl-1H-pyrazol-5-ylaminomethylene)-2,2-dimethyl-1,3-dioxane-4,6-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
99% In acetonitrile; for 1h; General procedure: 5-(Methoxymethylene)-2,2-dimethyl-1,3-dioxane-4,6-dione (0.5 g, 2.9 mmol) was added to a stirred solution of the 5-aminopyrazole 6 (2.9 mmol) in MeCN (10 mL). After stirring for 1 h, the solvent was removed in vacuo to complete the precipitation of the product.
  • 10
  • [ 15568-85-1 ]
  • [ 2247-88-3 ]
  • 5-[(3-fluoropyridin-4-ylamino)-methylene]-2,2-dimethyl-[1,3]dioxane-4,6-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
99% In isopropyl alcohol; at 25℃; for 2h; To a suspension of 5-methoxymethylene-2,2-dimethyl-[1 ,3]dioxane-4,6-dione (31.1 g; 166.8 mmol) in isopropanol (800 mL) is added <strong>[2247-88-3]3-fluoro-pyridin-4-ylamine</strong> F-5b (17.0 g; 151 .6 mmol) portion wise and stirred at 25 °C for 2 h. The precipitated solid is filtered off and washed with isopropanol and diethyl ether. Afterwards 5-[(3-fluoro-pyridin-4-ylamino)- methylene]-2,2-dimethyl-[1 ,3]dioxane-4,6-dione F-6b is dried under reduced pressure. Yield: 99 percent (40.0 g; 150.3 mmol) To a suspension of 5-methoxymethylene-2,2-dimethyl-[1 ,3]dioxane-4,6-dione (31.1 g; 166.8 mmol) in isopropanol (800 mL) is added <strong>[2247-88-3]3-fluoro-pyridin-4-ylamine</strong> F-5b (17.0 g; 151 .6 mmol) portion wise and stirred at 25 °C for 2 h. The precipitated solid is filtered off and washed with isopropanol and diethyl ether. Afterwards 5-[(3-fluoro-pyridin-4-ylamino)- methylene]-2,2-dimethyl-[1 ,3]dioxane-4,6-dione F-6b is dried under reduced pressure. (0642) Yield: 99 percent (40.0 g; 150.3 mmol)To a suspension of 5-methoxymethylene-2,2-dimethyl-[1 ,3]dioxane-4,6-dione (31.1 g; 166.8 mmol) in isopropanol (800 mL) is added <strong>[2247-88-3]3-fluoro-pyridin-4-ylamine</strong> F-5b (17.0 g; 151 .6 mmol) portion wise and stirred at 25 °C for 2 h. The precipitated solid is filtered off and washed with isopropanol and diethyl ether. Afterwards 5-[(3-fluoro-pyridin-4-ylamino)- methylene]-2,2-dimethyl-[1 ,3]dioxane-4,6-dione F-6b is dried under reduced pressure.
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